Publications

Research Group Publications
 
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  • Patil A, Nawghare I, Siby J, Bankar P, Dastage S, Rode C, Nithyanandhan J And Ambade A, pH-Responsive and Antimicrobial Polymer Synthesis in Continuous Flow and Effect of Pendant Alkylamine on Squaraine Dye Photocatalyst Activity, ACS Appl. Polym. Mater., 8, xxxx - xxxx (2026), DOI:10.1021/acsapm.5c04901.
  • Sidharth Barik, Pragnya Paramita Samal, Geeta Pandurang Kharabe, Rajashri R. Urkude, Swapnil Jadhav, Yogesh Kumar, Biplab Ghosh, Kirti Dahiya, C. P. Vinod, Sailaja Krishnamurty And Sreekumar Kurungot, Atomic-Level Engineering in Lattice Strain-Driven Pt3Ir-Skin@Pt6IrCo with Mesoscale Mass Transport Regulation for Ammonia Oxidation Reaction in Direct Ammonia Fuel Cells, ACS Catalysis., Just Accepted Manuscript, (2026), DOI:10.1021/acscatal.6c00594.
    This manuscript presents a novel electrocatalyst for direct ammonia fuel cells that integrates atomic-scale bimetallic-skin engineering with a 3D nanoporous carbon support to optimize active site accessibility and mass transport. The study demonstrates significant scientific merit by utilizing lattice strain and electronic tuning to mitigate catalyst poisoning and shift the reaction pathways, providing a comprehensive strategy for advancing high-performance electrocatalysts in sustainable energy applications.
  • Anoushka K. Das, Shweta P. Rengade And Manjusha V. Shelke*, Decoupling Kinetic and Shuttle Limitations in Li-S Batteries Enabled by Temperature Responsive Functional Interlayer, Small., , e73417 (2026), DOI:https://doi.org/10.1002/smll.73417.
  • Chayanika Pathak , Priyanka Pandinhare Puthiyaveetil, Sarbani Das, Sreekumar Kurungot* And Saona Seth*, Enhancing Proton Conductivity of MOF-808 Framework through Post-Functionalization with an Organic Salt, Journal of Solid State Chemistry., Just Accepted Manuscript, (2026), DOI:10.1016/j.jssc.2026.126021.
  • Priyanka Pandinhare Puthiyaveetil, Rachna Maria Kurian, Nikhil S. Samudre, Rajalakshmi Balasubramanian, Arun Torris, Fayis Kanheeram Pockil, Suresh Bhat, T. G. Ajithkumar, Sailaja Krishnamurty And Sreekumar Kurungot, Self-Healing Hydrogel Electrolyte Enabled by Dynamic Polar Covalent and Noncovalent Interactions for High-Performance Rechargeable Zinc-Metal Batteries: A Leap toward Sustainable Energy Storage, Advanced Energy Materials., Just Accepted Manuscript, (2026), DOI:10.1002/aenm.202502883.
    In this work, we designed an intrinsic self-healing hydrogel polymer electrolyte (HGPE) through a synergistic strategy that combines hydrogen bonding, dynamic covalent chemistry, and noncovalent interactions. The Zn2+ ion-induced network densification has created a non-porous, highly cross-linked hydrogel matrix with superior tensile properties, ionic conductivity, cation transference number, good oxidative stability, and, more importantly, an ultrafast self-healing behavior. The steady and dynamic rheological experiments conducted for the self-healing hydrogel polymer electrolyte have shown a healing efficiency of 93% within just 5 min. In the Zn||Zn symmetric cells, the HGPE suppresses the dendrite growth, enabling stable cycling for over 1000 h by maintaining high performance. In the coin cell, when the cell was tested with a Zn-doped MnO cathode, high discharge capacity could be achieved. The performance was further validated by integrating it into a rechargeable homemade pouch cell with a Zn-doped MnO cathode. Hence, the present work offers several promising advancements in the development of self-healing hydrogel polymer electrolytes for the flexible rechargeable zinc metal batteries.
  • Athira Babu, Fazeela Noushad Femina, Swati Dilwale, Gopinadhanpillai Gopakumar And Sreekumar Kurungot , Chelating additive enabled dual-action hydrogel polymer electrolyte: suppressing dendrite formation and crosstalk in aqueous rechargeable zinc metal batteries, J. Mater. Chem. A., Just Accepted Manuscript, (2026), DOI:10.1039/D5TA07773G.
    A. In this work, we introduced a multifunctional hydrogel electrolyte that simultaneously tackles dendrite formation and cathode-anode crosstalk through the synergistic action of a chelating additive (EDTA) and a robust polyvinyl alcohol (PVA)-polyacrylic acid (PAA) polymer network. The article investigates a unified electrolyte design approach to concurrently inhibit the cathode-anode cross-talk and zinc dendrite formation in aqueous rechargeable zinc metal batteries (ARZMBs).
  • Medhavi D Khatavkar, Rishukumar Panday, Mayank U Singh, Sreekumar Kurungot And Avinash S Kumbhar, Proton conductivity in a copper (II) Bipyridine Glycoluril complex: The synergistic role of coordinated water and hydrogen-bonded networks, Inorganica Chimica Acta., Just Accepted Manuscript, (2026), DOI:10.1016/j.ica.2026.123063.
  • Tubai Chowdhury, Athira Babu, Sreekumar Kurungot, Rajib Biswas, Sapna Ravindranathan And Sayan Bagchi , Water drives sequential breakdown of dynamic nanodomains in deep eutectic electrolytes, Chemical Science., Just Accepted Manuscript, (2026), DOI:10.1039/D5SC06819C.
  • Manjusha V. Patwadkar, Rajith Illathvalappil, Arun Torris, Sifa C. Francis, Sreekumar Kurungot And Manohar V. Badiger, High-Performance Sultone-Modified PVA/PAMPS Semi-IPN Hydrogels for Proton Exchange Membranes, Applied Polymer Science., Just Accepted Manuscript, (2026), DOI:10.1002/app.70462.
  • Manoj Krishnat Patil, Supriya Kadam, * Aathira Nair, Kavita Joshi And * Shatabdi Porel Mukherjee*, MoO3-x Incorporated Covalent Organic Framework Nanocomposite as an Advanced Anode Material for Li-ion Battery: Elucidating Structure-Activity Relationships, ACS Applied Materials & Interfaces (under revision)., , (2026).
  • Nikhil Krishnan And Shatabdi Porel Mukherjee*, Flexible V2O5-x Nanobelts as SERS Tweezers: Defect Engineering for Remarkably Sensitive and Selective Detection, ACS Appl. Nano Mater. (under revision)., , (2026).
  • Manoj Krishnat Patil, Premjeet Gangadhar Wagh And Shatabdi Porel Mukherjee*, One-step Microwave-assisted Synthesis of MoO3-x-Covalent-Organic Framework (COF)-based Nanocomposite for Amplified Surface-enhanced Raman Spectroscopy in Environmental Application, Nanoscale (Front Cover Page Article)., 18, 1345 - 1356 (2026), DOI:https://doi.org/10.1039/D5NR02849C.
    Front cover art published; IF: 5.1
  • Meenakshi D. Pawar, Priyanshi Pandey And Manjusha Shelke*, Molecularly engineered PW12@Polypyrrole/MXene composite for high-energy, high-rate lithium-ion capacitor, Journal of Energy Storage., 148, 120165 (2026), DOI:https://doi.org/10.1016/j.est.2025.120165.
  • Meenakshi D. Pawar, Dhanraj Shinde* And Manjusha Shelke*, Facile Synthesis of Fluoride-Free MXene Nanosheets as an Efficient Anode for Lithium-Ion Capacitor, Chemistry an Asian Journal., 21, e70562 (2026), DOI:https://doi.org/10.1002/asia.70562.
  • Ingole K B, Siby J, Pandya R, Vanka K, Krishnamoorthy K And Nithyanandhan J, Auxiliary Triazatruxene Donor-Based Squaraine Dyes for Dye-Sensitized Solar Cells: Cis- and Trans- Configuration of Dyes for Modulating Photophysical and Electronic Properties, Chemistry - An Asian Journal., 21, e70455 (2026), DOI:10.1002/asia.70455.
    Invited Article, Special issue on Professor T. P. Radhakrishnan's 65th birthday
  • Siby J And Nithyanandhan J, D-A-D based NIR and visible homodimeric squaraine dyes for dye-sensitized solar cells: Modulation of excitonic coupling, J. Photochem. Photobiol. A Chem., 473, 116874 (2026), DOI:10.1016/j.jphotochem.2025.116874.
  • Patil A, Nawghare I, Nithyanandhan J And Ambade A, Squaraine Dyes as Efficient Photoredox Catalysts for PET-RAFT Polymerization in Batch and Flow Modes Accelerated by Suppression of Dye Aggregation, Macromolecules., 58, 2850 - 2859 (2025), DOI:10.1021/acs.macromol.4c02612.
  • Pragati Sahu And Shatabdi Porel Mukherjee*, Rapid and Efficient Microwave-assisted Synthesis of Mn-doped Cesium Bromide to Phase Engineered Cesium Manganese Bromide Nanocrystals with Color-Tunable RGB Emission, Journal of Materials Chemistry C (HOT Papers), 2025, 13, 9465-9473., , (2025), DOI:https://doi.org/10.1039/D5TC00215J.
    IF: 8.067 (2021) & 5.7 (2023) Lead-free perovskite nanocrystals (NCs) have attracted considerable attention due to their excellent optoelectronic properties. However, they generally exhibit broadband emission with poor color purity. Similarly, obtaining tunable red/green/blue (RGB) emissions from lead-free perovskite NCs is highly desirable for several display applications. However, directly synthesizing lead-free perovskite NCs with tunable RGB emission and high color purity remains challenging. Herein, we have developed a simple and rapid microwave-assisted (MW-AT) synthesis strategy for synthesizing Mn-doped CsBr [Mn2+:CsBr] to phase engineering of non-toxic and stable all-inorganic cesium manganese bromide perovskite NCs in a nonpolar solvent with tunable blue-green-red emission color with high color purity. The phase transition was triggered by changing the MnBr2 concentration during the microwave synthesis: from Mn2+:CsBr (blue emission) to zero dimensional (0D) Cs3MnBr5 NCs (green emission) to one dimensional (1D) CsMnBr3 NCs (red emission). In addition, in a controlled moisture environment, both the 0D Cs3MnBr5 and 1D CsMnBr3 NCs were transformed into 0D Cs2MnBr4·2H2O NCs (blue emission), which could be inversely transformed back to their respective original phase via thermal annealing. Thus, our work highlights for the first time a rapid and efficient MW-AT synthesis strategy to obtain phase-pure tunable optical properties with high color purity from Mn-doped CsBr to cesium manganese bromide perovskite NCs via phase engineering, which can be further utilized in designing anti-counterfeiting and encryption materials for coding with high security and information concealment. Our work also provides a new avenue for exploring efficient MW-AT synthesis of other earth-abundant eco-friendly highly luminescent Pb-free perovskite NCs for future endeavors.
  • Gobinda Das, Rajkiran Shivade, Priyanshi Pandey, Sabu Varghese, Nitul Rajput, Zineb Matouk, Jose Ignacio Martinez, Rainer Straubinger, Farah Benyettou, Felipe Gándara, Mark A. Olson, Samer Aouad, Manjusha V. Shelke* And Ali Trabolsi*, Zincke-Derived Viologen Covalent Organic Framework as a High-Performance Cathode for Aqueous Zinc-Iodine Batteries, Small., 21, e06012 (2025).
  • Priyanshi Pandey, Rajkiran Shivade, Ashvini Deshmukh And Manjusha Shelke*, Carbon Nanotube Wrapped Na3V2(PO4)2F3 Cathode with Dual Cation Electrolyte: Enhancing High-Voltage Stability and Cyclability in Zinc-Ion Batteries, Nanoscale., 17, 25631 - 25642 (2025).
  • Rajkiran D. Shivade, Priyanshi Pandey And Manjusha V. Shelke*, Enhanced oxygen electrocatalysis in zinc-air batteries via a bifunctional bimetallic organic framework, Journal of Power sources., 659, 238465 (2025).
  • Soohwan Kim, Vinay Mirzapure, Rasha Atwi, Heramba V. S. R. M. Koppisetti, Kundan Wasnik, Nav Nidhi Rajput, Manjusha Shelke* And Vilas G. Pol*, Insights into Electrolyte-Solvent Interactions and SEI Formation for Sustainable Sodium-Ion Battery Operation at Low Temperatures, Small Methods., 9, e02142 (2025), DOI:https://doi.org/10.1002/smtd.202402142.
  • Kundan Wasnik, Rajesh Bhatt And Manjusha Shelke*, Enhanced Stability of Sodium Metal Anodes in Covalent Triazine Frameworks via Progressive Nucleation with Optimized Conducting Composite Matrix, Small., 21, 2502636 (2025), DOI:https://doi.org/10.1002/smll.202502636.
  • Vinay Mirzapure, Apurva Patrike And Manjusha V. Shelke* , Exploring FeSe2 and porous carbon composite as a cost-effective host for Al3+ in aqueous Aluminum ion batteries, Electrochimica Acta., 537, 146823 (2025), DOI:https://doi.org/10.1016/j.electacta.2025.146823.
  • Gangadhar Hattale, Rutuja Kadam, Vishal Virole, Rinu Pandya, Aditya Paul, Ajay Kumar, Rahul Shevate, Kumar Vanka, Avishek Saha And Rajesh Kanawade, Photoluminescence Decay Lifetime Study of Hydrothermally Synthesized Highly Porous Ruthenium–Silica Composite for Optical Dissolved Oxygen Sensing Application, ACS Applied Nano Materials., , (2025), DOI:10.1021/acsanm.5c04307.
  • Athira Yoyakki, Sachin Kumar, Ajmal Pandikassala, Swapnil D. Jadhav, C. P. Vinod And Sreekumar Kurungot, A Pt-Based Carbon-Free Cathode with Embedded Oxygen Nanoreservoirs: A Promising Approach for Oxygen Buffering to Aid Oxygen Reduction Reactions of PEMFCs, ACS Catalysis., 15 (22), 19677 - 19694 (2025), DOI:10.1021/acscatal.5c06455.
    Our recently published study in ACS Catalysis describes a carefully tailored electrocatalyst for PEM fuel cell applications with a Pt-CeO2 interface built on the SiO2 substrate that performs well in the reaction even under oxygen-lean circumstances. This oxygen spillover effect is shown to be mobilized by the intervention of oxygen vacancies in the CeO2 interface created with Pt nanoparticles, which provides the necessary push for the Pt active sites towards ORR by increasing the local oxygen concentration. Aside from that, the system performs well in low humidity situations due to the self-humidification capability of the SiO2 core. The carbon-free nature of the catalyst also provides enhanced structural endurance due to its enhanced corrosion resistance. The study also includes a realistic validation of the catalyst by using it as the cathode in a working single-cell of a polymer electrolyte membrane fuel cell (PEMFC), demonstrating the system's ability to function relatively well under oxygen-lean conditions when compared to the standard Pt-supported carbon (Pt/C) catalyst.
  • Mayank U. Singh, Grigory Mathew And Sreekumar Kurungot, 3D-Architectured Pt–Carbon Electrodes for PEM Fuel Cells with Tuned Porosity and Ionomer Distribution?A Micromanaged Approach for Improving Activation, Ohmic, and Mass Transport Characteristics, ACS Applied Energy Materials., 8 (24), 18158 - 18170 (2025), DOI:10.1021/acsaem.5c03025.
    The manuscript describes a micromanaged method to enhance activation, ohmic, and mass transport characteristics in a PEM fuel cell electrode through tailored porosity and ionomer distribution. In this study, Mayank presents an alternative approach to catalyst layer (CL) design using a 3D structured carbon support with platinum (Pt). The study particularly demonstrates how Electrochemical Impedance Spectroscopy (EIS) may be used as a useful probing technique to expose the electrode properties in a PEM fuel cell's membrane electrode assembly (MEA). The 3D support enabled effective ionomer infiltration, enhancing coverage, triple-phase boundary (TPB) formation, and facilitating water as well as reactant/product transport, all crucial for the CL activation.
  • Mayank U. Singh, Swapnil D. Jadhav, Bhavana R. Shivankar, Ajmal Pandikassala, Yogesh Kumar, Sailaja Krishnamurty, C. P. Vinod And Sreekumar Kurungot, Hot Injection Assisted Electronically Modulated Twin and Grain Boundary Rich Sub-2 nm Pt3Co Alloy Resistant to Phosphate Ion for PEMFCs, SMALL., 21 (20), 2500954 (2025), DOI:10.1002/smll.202500954.
    Our this paper in SMALL illustrates how the modulation of the electronic d-band center, structural defects (line defects), and particle size of Pt3Co alloy electrocatalyst brings a significant impact in elevating its electrochemical oxygen reduction reaction activity. The sub-2 nm sized Pt3Co alloy particles evenly distributed over the carbon substrate could be prepared though a novel hot-injection method and it's substantially high performance could be validated for PEM fuel cell applications.
  • Priyanka Pandinhare Puthiyaveetil, Aathira Nair, Swati Dilwale, Maria Kurian, Kavita Joshi And Sreekumar Kurungot, Insights on Prussian Blue Analogue Cathode Material Engineered with Polypyrrole Surface Protection Layer for Aqueous Rechargeable Zinc Metal Battery, SMALL., 21 (4), 2409947 (2025), DOI:10.1002/smll.202409947.
    This article also appears in: Hot Topic: Surfaces and Interfaces
  • Geeta Pandurang Kharabe, Tushar Verma, Sidharth Barik, Rajashri R. Urkude, Nadeema Ayasha, Biplab Ghosh, Sailaja Krishnamurty And Sreekumar Kurungot*, Hydrogel Electrolyte-Mediated In Situ Zn-Anode Modification and the Ru-RuO2/NGr-Coated Cathode for High-Performance Solid-State Rechargeable Zn–Air Batteries, ACS Applied Materials & Interfaces., 17 (2), 3188 - 3204 (2025), DOI:10.1021/acsami.4c14231.
  • P. P. Priyanka, Athira Babu, Maria Kurian And Sreekumar Kurungot , The advances in polymer electrolyte design strategies for highly efficient supercapacitors and Zn-based batteries, Chem. Commun., 61, 6864 - 6881 (2025), DOI:10.1039/D5CC00174A.
    The feature article published in ChemComm highlights the recent progress in the field of polymer electrolytes for supercapacitors and zinc ion/zinc air batteries (ZIBs and ZABs). This article comprehensively examines the evolution, recent developments, and future directions in the polymer electrolytes, with a focus on their application in cutting-edge energy storage systems such as ZIBs, ZABs, and supercapacitors.
  • Maria Kurian, Ajmal Pandikassala And Sreekumar Kurungot, UV-Modified Polydopamine Zincophilic Protective Layer for Durable and Alkaline-Stable Zinc Anodes in Zinc-Air Batteries, J. Mater. Chem. A., 13, 38928 - 38944 (2025), DOI:10.1039/D5TA05126F.
    This work presents a design for modifying the Zn anode with a polydopamine (PDA) protective layer, followed by ultraviolet (UV) treatment, to achieve a long-cycle-life anode for zinc air batteries (ZAB). An electroless plating technique was employed to coat the Zn foil with a PDA layer (Zn@PDA), leveraging the PDA's strong adsorption on the Zn, facilitated by the formation of the bidentate bonds. UV-induced secondary modifications are conducted over the PDA-coated Zn to obtain Zn@PDA-UV electrodes with enhanced mechanical as well as chemical stability. When paired with the commercial catalysts to assemble alkaline ZABs for practical use, the battery displayed excellent cycling stability.
  • Swati Dilwale, Athira Babu, Fayis Kanheerampockil, Arun Torris, P. P. Priyanka, Suresh K. Bhat And Sreekumar Kurungot , Anode|Electrolyte|Cathode Interface Engineering to Develop Robust Zinc Metal Hydrogel Battery, J. Mater. Chem. A., 13, 41105 - 41121 (2025), DOI:10.1039/D5TA04128G.
    Our this recent work published in the Journal of Materials Chemistry A reports the multiple interface tuning across all the battery components to achieve the compact electrode|electrolyte for a superior zinc metal hydrogel battery. In these types of batteries, the suboptimal contact between the electrode and electrolyte interfaces limits the full potential of these batteries. To address these issues and enhance the compatibility of the hydrogel system with electrodes, we introduced a novel approach of double interface engineering.
  • Yogesh Kumar, Sidharth Barik, Geeta Pandurang Kharabe, Arun Torris, Mayank U. Singh, S. Mohan, Chaitanya Galave, Jyoti Tekawadia, Rajesh Kanawade And Sreekumar Kurungot, Binder-Free In Situ Interface Reconstruction of NiMoO4 Nanorods Over Ni(OH)2 Nanosheets for Efficient Urea Oxidation, Advanced Sustainable Systems., 9 (12), e00883 (2025), DOI:10.1002/adsu.202500883.
  • Ajmal Pandikassala, Varsha Nadumattuvayil, Mayank U. Singh, Swapnil D. Jadhav, Athira Yoyakki And Sreekumar Kurungot, Pt-Based 3D Electrocatalyst with Process-Friendly Features for PEMFCs Possessing Fast Activation and Improved Mass-Transfer Properties, Advanced Sustainable Systems., 9 (4), 2400904 (2025), DOI:10.1002/adsu.202400904.
  • Ajmal Pandikassala, Swapnil D Jadhav, Maria Kurian And Sreekumar Kurungot , In situ Engineered Triple Phase Boundary Enhancement in 3D Structured Carbon Supported Catalyst for High-Temperature PEMFC, Journal of Materials Chemistry A., 13, 21847 - 21863 (2025), DOI:10.1039/D5TA02793D.
    In this article, we are reporting a novel strategy involving the in situ formation of a proton-conducting ionomer interface combined with a nitrogen-doped three-dimensional (3D) graphitic carbon-supported Pt catalyst (Pt/3DPDC). This system serves as a high-performance alternative to the conventional Nafion-based electrodes.
  • Geeta Pandurang Kharabe, Sidharth Barik, Arun Torris, Anit Maria, Yogesh Kumar And Sreekumar Kurungot, Defect-Rich CoFe-Alloy with Engineered Carbon Support for High-Performance Rechargeable Zn-Air Batteries, SMALL., 21 (35), 2505342 (2025), DOI:10.1002/smll.202505342.
    The work illustrates the formation of a ORR/OER bifunctional electrocatalyst having layer-separated CoFe alloy nanoparticles with a Fe-rich skin-decorated nitrogen-doped graphene (NGr) and spatial distribution regulated by the in-situ generated CoFe-encapsulated CNTs. The catalyst emerges as a cost-effective and competitive cathode material for rechargeable metal-air batteries, serving as a versatile alternative to expensive noble metal-based catalysts where ORR and OER are the rate-determining electrode processes.
  • Twinkle Gorai, Chandragopal Thanasekar, Pawan Kumar, Athira Babu, Sreekumar Kurungot And C.P. Vinod, A Tunable, Amine-Functionalized Porous Silica Catalyst for CO2 Transformation into Cyclic Organic Carbonates at Atmospheric Pressure, Chem. Eur. J., 31 (47), e00873 (2025), DOI:10.1002/chem.202500873.
  • Meema Bhati And Kavita Joshi, Understanding Comparative Adsorption of CO2 and Trace Impurities on ZnO Facets: A DFT Perspective, ChemRxiv., , (2025), DOI:https://doi.org/10.26434/chemrxiv-2025-3grqr.
    The catalytic hydrogenation of CO2 to methanol using Cu-ZnO/Al2O3 (CZA) is a key route for sustainable chemical production, when coupled with CO2-rich industrial off-gases. However, trace secondary gases, though present only at ppm levels, can poison active sites and suppress catalytic performance. In this work, we employ periodic density functional theory (DFT) to investigate interactions of H2S, SO2, NO2, NO, CO and CH4 with five ZnO surfaces: (10-10), (10-11), (11-20), (10-13), and (11-22), and com- pared their adsorption pattern with CO2, the principle component of methanol synthe- sis. H2S dissociates on all the surfaces, SO2 and NO2 are chemisorbed, CH4 remains physisorbed, and NO, CO, and CO2 exhibit facet-dependent adsorption. Electronic structure analysis reveals that chemisorption occurs when surface energy states near the Fermi level overlap with the HOMO of the adsorbate, enabling charge transfer, whereas physisorption lacks such overlap. The adsorption strength follows the order: H2S > SO2 > NO2 > NO > CO ? CO2 > CH4, suggesting that sulfur and nitrogen-containing species exhibit strong chemisorption and compete with CO2 for active sites, potentially impacting the efficiency of methanol synthesis. These insights provide an atomic-scale understanding of impurity–surface interactions and highlight the potential role of ZnO as an efficient feedstock purifier for CO2-rich gas streams.
  • Meema Bhati, Shweta Mehta And Kavita Joshi, Facets Matter: Understanding Role of Various ZnO Surfaces in CZA Catalyst for Converting CO2 to Methanol, ChemRxiv., , (2025), DOI:https://doi.org/10.26434/chemrxiv-2025-31lpm.
    The thermocatalytic hydrogenation of CO? to methanol over Cu/ZnO/Al?O? (CZA) catalysts offers an effective route for CO? utilization and methanol production. However, limited CO? conversion and catalyst deactivation remain major challenges. Under reaction conditions, ZnO, a crucial structural promoter in the CZA catalyst, is exposed to reactants and modulates CO? and H? activation. Despite its importance, the facet-dependent reactivity of ZnO remains poorly understood. Herein, periodic density functional theory (DFT) calculations were employed to investigate the adsorption and co-adsorption of CO? and H? on five ZnO surfaces: (101?0), (101?1), (112?0), (101?3), and (112?2). CO? physisorption on (101?1), (112?0), and (101?3) facets contributes to low conversion rates, whereas on (101?0), the formation of tridentate carbonate species blocks active sites. In contrast, the (112?2) facet stabilizes bidentate carbonate species that undergo stepwise hydrogenation to yield *COOH, *CHO, and *CH?O intermediates. Analysis of coordination, charge distribution, and projected density of states (pDOS) reveals Zn as the primary CO? activation site and O as responsible for H? dissociation. These results elucidate facet-dependent reactivity in ZnO and identify the ZnO(112?2) facet as a promising site for CO? hydrogenation in methanol synthesis.
  • Ashwini Verma And Kavita Joshi, What drives property prediction for solid-state hydrogen storage? Data or smart features?, ChemRxiv., , (2025), DOI:https://doi.org/10.26434/chemrxiv-2025-9cvm9.
    Metal hydrides play a pivotal role in a wide range of applications, including hydrogen storage, compression, heat management, and catalysis, making them a central focus of interdisciplinary research spanning chemistry, materials science, and engineering. The performance of the metal hydride based systems is strongly governed by the thermodynamics of metal-hydrogen interactions. Among key thermodynamic properties, the equilibrium plateau pressure (Peq ) is particularly critical, as it defines the conditions under which hydrogen absorption and desorption occur, directly influencing operating conditions of the system. Traditionally, determination of P eq requires extensive experimental measurements, limiting the pace of materials discovery. In this work, we introduce EquiP, a machine learning framework designed to predict P eq as a function of temperature. Beyond single-point predictions, EquiP generates complete Van’t Hoff plots (Peq vs. 1/T), enabling rapid determination of enthalpy (?H) and entropy (?S) of hydride formation. We further show that incorporating structural descriptors derived from X-ray diffraction (XRD) data enhances the performance of the model, with sparse training datasets. Comparative analyses demonstrate that the extended feature set improves predictive accuracy and generalises well to unseen hydride compositions. This work demonstrates that with limited data, intelligent feature design grounded in domain knowledge is the key to improving predictions of complex material properties.
  • Anjali Sharma, Dipak Dattatray Shinde, Chandan Mahajan, Neha V Dambhare, Arindam Biswas, Anurag Mitra, Vrushali S Girade And Arup K Rath, Synergistic Improvement of Narrow Bandgap PbS Quantum Dot Solar Cells through Surface Ligand Engineering, Near-Infrared Spectral Matching, and Enhanced Electrode Transparency, ACS Applied Materials & Interfaces., 17, 6614 - 6625 (2025), DOI:https://doi.org/10.1021/acsami.4c22334.
  • Neha V Dambhare, Arindam Biswas, Anjali Sharma, Dipak Dattatray Shinde, Anurag Mitra, Vrushali S Girade And Arup Kumar Rath, Fermi-Level Equilibrium-Driven Trap Filling in Multibandgap PbS Quantum Dot Solids Enabling Record Voltage Generation and Improved Carrier Transport in High Performance Solar Cells, ACS Energy Letters., 10, 6336 - 6346 (2025), DOI:https://doi.org/10.1021/acsenergylett.5c03000.
  • Chayan Das, Suresh Kumar, Anjali Sharma, Mahesh Kumar, Arup K Rath And Satyajit Sahu, WS2 Nanoparticle-Decorated, Vertically Aligned SnS2-Based High-Performance Heterostructures for Ambient-Stable Ultrafast Photodetection, ACS Applied Nano Materials., 8, 21047 - 21056 (2025), DOI:https://doi.org/10.1021/acsanm.5c04078.
  • Shatabdi Porel Mukherjee*, Sahil Dev, Avishek Saha, Mukta Kulkarni-Sambhare, Sailaja Krishnamurty And Seerat Amin, Process for production of Cobalt Molybdenum Oxide Nanostructures and oxidation of glycerol by the same, Provisional Patent Application (under process)., , (2025).
  • Shatabdi Porel Mukherjee*, Pragati Sahu And Mohit Tyagi, Rapid and Efficient Microwave-assisted Synthesis of Phase Engineered Cesium Manganese Bromide Nanocrystals with Color-Tunable Emission, Provisional Patent Application (under process)., , (2025).
  • Sahil Dev, Mukta Sambhare, Seerat Amin, Sailaja Krishnamurty, * Avishek Saha And * Shatabdi Porel Mukherjee*, Phase-Dependent Photocatalytic Efficacy of CoMoO4-x Nanostructures: A Comparative Study of the alpha and beta Phases in Glycerol Oxidation, ACS (submitted for publication)., , (2025).
  • Jadhav A P, Siby J, Pandya R, Vanka K, Krishnamoorthy K And Nithyanandhan J, Visible light Active -Extended Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells: Steric Effects for Controlling the Aggregation of Dyes, ACS Appl. Energy Mater., 8, 15459 - 15470 (2025), DOI:10.1021/acsaem.5c02553.
  • Purnima Rawat, Shivamurthy B. P , Vaibhav J. Patil And Nayaka G. P* , Waste-to-sensor: Repurposing spent Li-ion battery graphite into reduced graphene oxide for electrochemical detection of ascorbic acid (IF: 10.9), Resources Conservation and Recycling., 255, 108610 (2025), DOI:https://doi.org/10.1016/j.resconrec.2025.108610.
  • Ashwini Verma And Kavita Joshi, PCTpro: A Machine learning model for rapid prediction of Pressure-Composition-Temperature (PCT) isotherms, iScience., 28, 112251 (2025), DOI:10.1016/j.isci.2025.112251.
    e present a machine-learning powered Metal Hydride’s Pressure-Composition-Temperature isotherm Predictor (MH-PCTpro) for metal compositions. To train the MH-PCTpro, an experimental database of PCT isotherms is built from published literature. The database comprises over 14,000 data points extracted from 237 PCT isotherms representing 138 distinct compositions. The dataset encompasses more than 25 elements and spans a broad spectrum of absorption temperatures (263–653 K) and hydrogen pressures (0.001–40 MPa). The model is validated on a wide range of alloy families and its predictions are consistent with experimental results. The model also captures temperature-dependent variations in plateau pressure, enabling determination of enthalpy and entropy of hydride formation through Van’t Hoff plots. Hence, MH-PCTpro can be used as an ML tool for guiding PCT experiments, offering PCT isotherm predictions and valuable thermodynamic insights into materials suitable for solid-state hydrogen storage.
  • Priyanka Pandinhare Puthiyaveetil, Aathira Nair, Swati Dilwale, Maria Kurian, Kavita Joshi And Sreekumar Kurungot, Insights on Prussian Blue Analogue Cathode Material Engineered with Polypyrrole Surface Protection Layer for Aqueous Rechargeable Zinc Metal Battery, small., 21, 2409947 (2025), DOI:https://doi.org/10.1002/smll.202409947.
    One of the key intricacies against using Prussian blue analogues (PBAs) in aqueous batteries is their gradual dissolution in aqueous electrolytes, resulting in inadequate cycling stability. Besides, the rate capability of PBAs is limited due to their poor electrical conductivity. To overcome these challenges, it is essential to tune the physical and chemical properties of PBAs at the nano regime without affecting the inherent charge storage properties, especially at high-voltage operating conditions. Through this work, a strategy is demonstrated to enhance the electrochemical performance of vanadium-based PBA (V-PBA) by surface engineering using a conducting polymer nano-skin (V-PBA/PPy) for aqueous zinc metal batteries. The polypyrrole (PPy) nano-skin over the V-PBA nanoparticles acts as an electron percolation path to ameliorate the poor electronic conductivity of the otherwise pristine V-PBA. Interestingly, the V-PBA with an optimized polypyrrole coating (V-PBA/PPy-2) exhibits an enhanced specific capacity (173 mAh g?1 at 0.10 A g?1) than the pristine V-PBA counterpart (80 mAh g?1) and 85% capacity retention up to 500 cycles. The DFT calculation confirms the synergistic interaction between PPy and V-PBA and the presence of PPy favors the adsorption of Zn.
  • C Das, N Sinha, A Nair, S Pal, K Joshi And P Roy, Chlorophobic Iron Hydrogen Phosphite as OER-Active Electrocatalyst in Anion Exchange Membrane (Sea)Water Electrolysis, small., 21, 2505781 (2025), DOI:https://doi.org/10.1002/smll.202505781.
    Seawater electrolysis is recognized as a promising technology to cater to the worldwide drive for sustainable hydrogen production; however, its practical viability is often hindered by the inevitable anode corrosion arising from the electrode side reactions owing to the presence of high chloride content which eventually degrade the electrode performance eventually. Herein, the design of unprecedented ammonium iron hydrogen phosphite (FeHPhi) along with a trace amount of Cu, is reported as the unique and much desired electrode material for seawater electrolysis due to its special chloride repellant nature along with great electrocatalytic activity toward water oxidation. The [HPO3]2? oxoanion as Lewis base in the structure effectively restricts chloride ions, while the Fe center acts as Lewis acid offering an active site for water oxidation, also well-supported theoretically. Leveraging this frustrated Lewis pair combination, the electrocatalyst achieves a high current density of 500 mA cm?2 at 344 mV overpotential in alkaline real seawater with impressive robustness to sustain for 200 h when operated under chlorine evolution reaction dominating region (>2 V). The electrocatalyst also demonstrates superior performance in anion exchange membrane freshwater and seawater electrolysis, demonstrating its potential applicability.
  • C B Nichinde, M Bhati, A S Girase, B R Patil, S S Chaudhari, R K Gamidi, K Joshi And A K Kinage, A Sequential Nitro?Michael Addition and Reductive Cyclization Cascade Reaction for Diastereoselective Synthesis of Multifunctionalized 3, 3??pyrrolidinyl?spirooxindoles, European Journal of Organic Chemistry., 28, e202401121 (2025), DOI:https://doi.org/10.1002/ejoc.202401121.
    In this investigation, we elucidated, one-pot two stage efficient synthesis of multifuctionalized spiro[oxindole ?3,3?-pyrrolidine]. The methodology proceeds via organocatalyzed nitro-Michael addition reaction between indolylidenecyanoesters and nitroalkanes to formed nitro-Michael adduct which transformed into multifunctionalized 3,3?-pyrrolidinyl-spirooxindoles by metal catalyzed reductive cyclization cascade. DFT investigations were conducted to elucidate the mechanism underlying the preferential reduction of the nitro group, with subsequent attack on the nitrile and ester groups remain inert throughout the reaction process. The approach is operationally simple, easily scalable, exhibits compatibility with readily accessible starting material and catalysts, thereby emphasizing cost-effectiveness.
  • Piyush Ranjan Maharana*, Ashwini Verma And Kavita Joshi*, Retrieval augmented generation for building datasets from scientific literature, JPhys Materials., 8, 035006 (2025), DOI:10.1088/2515-7639/ade1fa.
    In this work, we show that employing retrieval augmented generation (RAG) with a large language model (LLM) enables us to extract accurate data from scientific literature and construct datasets. The rapid growth in publications necessitates the automation of the extraction of structured data, as it is crucial for training machine learning(ML) models. The pipeline developed is simple and can be adjusted accordingly with natural language as input. Quantization enables us to run LLMs on consumer hardware and remove the reliance on closed-source models. Both Llama3-8B and Gemma2-9B with RAG give structured output consistently and with high accuracy as compared to direct prompting. Using the newly developed protocol, we created a data set of metal hydrides for solid-state hydrogen storage from paper abstracts. The accuracy of the generated dataset was 88% in the cases tested. Further, we demonstrate that the generated dataset is ready-to-use for ML models by testing it with HYST to predict the H at a given temperature. Thus, we demonstrate a pipeline to create datasets from scientific literature at minimal computational cost and high accuracy.
  • Revati Dokhe, Atul Ugale, Onkar Dube, Vaibhav Varpe, Chaitanya Galave, Gangadhar Hattale, Rutuja Kadam, Vishal Virole, Ajay Kumar, Sudhir Husale, Varun Natu, Rahul Shevate And Rajesh Kanawade, Optimisation of metallic bismuth nanoparticle supported Pt–Bi(x%)/C hybrid electrocatalyst for cost effective and efficient hydrogen production in alkaline media, International Journal of Hydrogen Energy., 161, 150699 (2025), DOI:https://doi.org/10.1016/j.ijhydene.2025.150699.
  • Kundan Wasnik, Poonam Yadav, Manuj Ahuja, Vinay Mirzapure, Priya Johari* And Manjusha Shelke*, Investigations into the Nucleation Dynamics of the Stable Na-metal Anode: Revealing the Role of Tin-infused Carbon Nanofiber Interlayer, ACS Applied Materials & Interfaces., 17, 12281 - 12290 (2025).
  • Anoushka Das, Poonam Yadav, Tushar Verma, M. Thripuranthaka, Sailaja Krishnamurty And Manjusha Shelke*, Unlocking Enhanced Redox Dynamics: The Power of a Bifunctional Catalytic Zinc Phosphide Interface in Full Cell and Pouch Lithium-Sulfur Batteries, ACS Applied Materials & Interfaces., 17, 7657 - 7669 (2025).
  • Santhi Maria Benoy, Anoushka K. Das, Debashis Sarmah, Meenakshi Pawar, Manjusha V. Shelke And Binoy K. Saikia*, In Situ Solid-State Synthesis of Nitrogen-Enriched Porous Carbon Nanosheets from Petroleum Coke for Lithium-Ion Hybrid Capacitors, Energy & Fuels., 39, 10053 - 10069 (2025).
  • B P Shivamurthy, Purnima Rawat, Manjusha V. Shelke, Zhongren Zhou And Girish Praveen Nayaka*, Restoration of Degraded Spinel Structure from Spent Li-Ion Battery Cathodes towards Reclaiming for Second Life, ACS Sustainable Resource Management., 2, 554 - 563 (2025).
  • Atanu Betal, Anupam Chetia, Dibyajyoti Saikia, Krishnendu Karmakar, Ganesh Bera, Neha V Dambhare, Arup K Rath And Satyajit Sahu, Air-stable double halide perovskite Cs2CuBiBr6: synthesis and memristor application, Physical Chemistry Chemical Physics., 27, 3150 - 3159 (2025), DOI:https://doi.org/10.1039/D4CP04639K.
  • Shatabdi Porel Mukherjee*, Manoj Krishnat Patil And Premjeet Wagh, MICROWAVE-ASSISTED SYNTHESIS OF MoO3-x-TpTTA COF FOR MICROLEVEL DETECTION OF MANCOZEB FUNGICIDE USING SURFACE-ENHANCED RAMAN SPECTROSCOPY, Provisional IN Patent Application No: 202511044493 dated 07-May-2025., , (2025).
  • Shatabdi Porel Mukherjee* And Nikhil Krishnan, NON-STOICHIOMETRIC VANADIUM PENTOXIDE MATERIAL AND PROCESS OF PREPARATION THEREOF, Provisional IN Patent Application No: 202511044902 dated 08-May-2025., , (2025).
    NFNO: 0104NF2025/IN
  • Shatabdi Porel Mukherjee*; Prachi Prasad Kour; Arup Kumar Rath; Neha Vishwas Dambhare , HYBRID ORGANIC-INORGANIC PEROVSKITE COMPOUNDS FOR METAL ION SENSING APPLICATIONS AND PROCESS OF PREPARATION THEREOF, Provisional WO Patent Application No: PCT/IN2025/050244 with the filing date of 19-02-2025., , (2025).
  • Jadhav A P, Singh A K, Shivankar B, Siby J, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Effect of Cyclization and Alkyl-group-wrapping in Visible Light Active Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells, ACS Appl. Energy Mater., 8, 5017 - 5030 (2025), DOI:10.1021/acsaem.4c03116.
    DSSC device with high open-circuit potential of 860 mV with iodolyte electrolyte
  • Sahil Dev, Sreenivasan Nagappan, Subrata Kundu* And Shatabdi Porel Mukherjee*, Bifunctional Nano-Electrocatalyst: Semi-Amorphous Cobalt Tungstate-Based Nanocomposites Surpassing Amorphous and Crystalline Counterparts, ACS Applied Materials & Interfaces., 17, 15319 - 15332 (2025), DOI:10.1021/acsami.4c19097.
    IF: 8.8; Electrocatalytic water splitting to hydrogen and oxygen is considered to be one of the significant routes for future renewable energy conversion. Therefore, the development of unique, efficient, and cost-effective bifunctional electrocatalysts, which can perform both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), is critical for the accessible utilization of renewable energy. The increasing overall efficiency of the water-splitting reaction is pivotal for sustainable energy conversion and hydrogen production. Herein, we present a facile solution-based synthesis route to control the crystallinity of the cobalt tungstate (CoWO4) nanomaterials to amorphous, semiamorphous, and crystalline phases and further exploit these nanomaterials as bifunctional electrocatalysts for the HER, OER, and overall electrochemical water splitting reaction. Notably, the semiamorphous cobalt tungstate nanomaterials show a remarkable surface area of approximately 150 m2/g, the highest reported for CoWO4-based materials, and demonstrated superior activity for both the OER and HER and outstanding stability over the amorphous and crystalline counterparts. Notably, the SemiAmp||SemiAmp electrolyzer demonstrated a better performance for overall water splitting than the commercial RuO2||Pt/C electrolyzer.
  • Vishal Virole, Niteen Dabke, Sahil Verma, Ajay Kumar, Rinu Pandya, Sudhir Husale, Kumar Vanka, Rajesh Gonnade And Rajesh Kanawade, Investigating the visible range photoresponse of an organic single-crystal analogue of the green fluorescent protein, Nanoscale., 17, 8614 - 8623 (2025), DOI:https://doi.org/10.1039/D4NR05252H.
  • S K Raju, P Walko, P L Dhepe, G P Nayaka And J. Manjanna*, Photocatalytic Hydrogen Evolution by MoO3@g?C3N4 and MoO3@f?MWCNT Nanocomposites in Deionized and Natural Seawater under Visible Light. (IF:5.3), ACS Applied Nano Materials., , (2025), DOI:https://doi.org/10.1021/acsanm.5c00297.
  • Bhagyashree U , Rohini S , Raju S. K, J Manjanna*, Sanjay Kolekar And G P Nayaka, Recovery of intercalated Li and synthesis of reduced graphene oxide from graphite of spent Li-ion battery for supercapacitor application. (IF: 4.4), Inorganic Chemistry Communications., 177, 114371 (2025), DOI:https://doi.org/10.1016/j.inoche.2025.114371.
  • Yogesh Kumar, Sidharth Barik, Nikhil S. Samudre, Geeta Pandurang Kharabe, Inderjeet Chauhan, Narugopal Manna, Suresh Bhat And Sreekumar Kurungot, Self-Supported Super-Hydrophilic Interconnected Nanospikes and Particles of MoS2-Ni3S2/NF with Optimum d-Band Center for Anion Exchange Membrane Water Electrolyzer, Advanced Sustainable Systems., 9 (3), 2400957 (2025), DOI:10.1002/adsu.202400957.
  • Bogalera Papaiah Shivamurthy, Purnima Rawat, Manjusha V. Shelke, Zhongren Zhou And Girish Praveen Nayaka*, Restoration of Degraded Spinel Structure from Spent Li-Ion Battery Cathodes towards Reclaiming for Second Life, ACS Sustainable Resource Management., , (2025), DOI:https://pubs.acs.org/action/showCitFormats?doi=10.1021/acssusresmgt.4c00533&ref=pdf.
  • Apparav K. Wale, Anoushka K. Das, Nita R. Patil, Manjusha V. Shelke, Ashootosh V. Ambade* And Prakash P. Wadgaonkar*, Methoxyl-Containing Hyper-Crosslinked Polymer from Largely Bio-Based Biphenyl Methyl Ether and Its Application in Lithium-Sulfur Battery, Reactive and Functional Polymers., 207, 106139 (2025).
  • Shatabdi Porel Mukherjee* And Pragati Sahu, MICROWAVE-ASSISTED SYNTHESIS OF PHASE ENGINEERED CESIUM MANGANESE BROMIDE NANOCRYSTALS WITH COLOR-TUNABLE EMISSION, Provisional IN Patent Application No: 02511005404 dated 22-Jan-2025., , (2025).
    NFNO: 0008NF2025/IN
  • Shatabdi Porel Mukherjee* And Manoj Krishnat Patil, AN ANODE COMPOSITION MATERIAL AND PROCESS FOR THE PREPARATION THEREOF, Provisional IN Patent Application No: 02511005405 dated 22-Jan-2025., , (2025).
    NFNO: 0017NF2025/IN
  • Thiyagaraj Parthasarathy, Manish Kumar Mishra, Biswajit Bhattacharya, Franziska Emmerling And Soumyajit Ghosh, Simultaneously Mechanically Flexible, Photobending, and Acidochromic Cyanostilbene Molecular Crystals 25, 2, 309–318, Crystal Growth & Design., 25, 309 - 318 (2025), DOI:https://doi.org/10.1021/acs.cgd.4c01341.
  • Ingole K B, Siby J, Pandya R, Vanka K, Krishnamoorthy K And Nithyanandhan J, Double anchoring squaraine dye with triazatruxene amine donor for dye-sensitized solar cells: Sequential cosensitization for panchromatic light-harvesting, J. Photochem. Photobiol. A Chem., 462, 116229 (2025), DOI:https://doi.org/10.1016/j.jphotochem.2024.116229.
  • Nawghare I S, Deshmukh S S, Joshi K, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Far-red Active Squaraine Dye-Sensitized Photoanode for Dye-sensitized Solar Cells with a Copper (II/I) Electrolyte, J. Photochem. Photobiol. A Chem., 459, 116086 (2025), DOI:10.1016/j.jphotochem.2024.116086.
  • Ajay Kumar, Viney Lohchab, Dnyandeo Pawar, Vimal Someshwar, Vikas Mathe, Sudhir Husale And Rajesh Kanawade, Real-time estimation of blood oxygenation parameters from human foot sole during leg elevation: A preliminary study with diffuse reflectance spectroscopy, Optics & Laser Technology., 181, 111706 (2025), DOI:https://doi.org/10.1016/j.optlastec.2024.111706.
  • Vijayakrishnan Jeyavani, † Deepali Kondhekar, † Meema Bhati, Sahil Dev, Kavita Joshi, * R. Nandini Devi And * and Shatabdi Porel Mukherjee*, Remarkable SO2 and H2S Resistant Ability on CO Oxidation by Unique Pd/WO3 3D Hollow Sphere Nanocatalyst: Correlating Structure-Activity Relationships on SO2 Exposure (Front Cover for ACS Applied Energy Materials; https://pubs.acs.org/toc/aaemcq/7/4), ACS Applied Energy Materials (Front Cover Page Article))., 7, 1476 - 1487 (2024), DOI:https://doi.org/10.1021/acsaem.3c02664.
    IF: 6.4; The Cover Art associated with the manuscript has been selected as the Front Cover for ACS Applied Energy Materials. https://pubs.acs.org/toc/aaemcq/7/4 We report a simple inorganic route for synthesizing a Pd/WO3 3D hollow sphere nanocatalyst, where Pd nanoparticles are encapsulated and well distributed on porous tungsten oxide nanospheres. The synthesis protocol has advantages, as it requires no surfactant or stabilizing agent, Pd loading is easily tuned, and the as-synthesized nanomaterials can be directly used as catalysts for the CO oxidation reaction. The synthesized nanocatalyst exhibited 100% CO to CO2 conversion efficiency at 260 °C. In addition, the nanocatalyst demonstrated remarkable SO2 (3 ppm) tolerance during the CO oxidation reaction for prolonged SO2 sulfation of 1–21 h at 260–400 °C. This represents the longest SO2 exposure time reported to date based on a single metal Pd/support-based nanocatalyst. No decrement in CO conversion efficiency was observed even after SO2 (3 ppm) treatment for 21 h for the first time based on a single metal Pd-based nanocatalyst. Moreover, the synthesized nanocatalyst shows H2S (4 ppm), even in situ H2S tolerance during the CO oxidation reaction at 260 °C for 1–3 h and exhibited less sensitivity to prolonged and stringent sulfur exposure, with the highest H2S concentration and maximum 100% CO to CO2 conversion efficiency obtained after H2S treatment for the first time based on a Pd-based nanocatalyst to the best of our knowledge. The composition and structure of the R-Pd/WO3 nanocatalyst were not much influenced, even after the prolonged SO2 and H2S exposure during the CO oxidation reaction, as verified from spent catalyst analysis. Finally, our DFT-based model provides insights into understanding the observed sulfur resistance on Pd/WO3 by analyzing the underlying electronic structure. Therefore, our strategic synthesis methodology will open up many opportunities to select Pd/metal oxide-based nanomaterials for designing highly efficient, stable, and SO2/H2S-resistant nanocomposite catalyst.
  • Arindam Biswas, Anurag Mitra, Ashish Sharma, Dipak Dattatray Shinde, Neha V Dambhare, Anjali Sharma, Chandan Mahajan And Arup K Rath, Solution-Phase Ligand Engineering for All-Quantum-Dot NearInfrared Light-Emitting Diodes, ACS Applied Nano Materials., 7, 9126 - 9135 (2024), DOI:https://doi.org/10.1021/acsanm.4c00634.
  • Dipak Dattatray Shinde, Anjali Sharma, Neha V Dambhare, Chandan Mahajan, Arindam Biswas, Anurag Mitra And Arup K Rath, Synthesis and Processing Strategy for High-Bandgap PbS Quantum Dots: A Promising Candidate for Harvesting High-Energy Photons in Solar Cells, ACS Applied Materials & Interfaces., 16, 42522 - 42533 (2024), DOI:https://doi.org/10.1021/acsami.4c09364.
  • Kritika Gour, Debjit Pramanik, Soumya Ranjan Dash, Dipak Dattatray Shinde, Geethu Venugopal, Kumar Vanka, Arup K. Rath And and Sakya S. Sen, Germylene Mediated Reductive C-C and C-N Coupling of an Isocyanide and its Device Application, Angew. Chem. Int. Ed., 64, (2024), DOI:https://doi.org/10.1002/anie.202417052.
  • Chayan Das, Suresh Kumar, Neha V Dambhare, Mahesh Kumar, Arup K Rath And Satyajit Sahu, High-Performance Photodetector from p-n Junction of Vertically Aligned SnS2 and Reduced Graphene Oxide, ACS Applied Electronic Materials., 6, 6965 - 6973 (2024), DOI:https://doi.org/10.1021/acsaelm.4c01311.
  • Golam Masud Karim, Amalika Patra, Sujit Kumar Deb, Hemanta Upadhya, Snehasish Das, Priyam Mukherjee, Waleed Ahmad, Narad Barman, Ranjit Thapa, Neha V Dambhare, Arup Kumar Rath, Jaysri Das, Uttam Manna, Rajashri R Urkude, Youngtak Oh And Uday Narayan Maiti, Transient Electro-Graphitization of MOFs Affecting the Crystallization of Ruthenium Nanoclusters for Highly Efficient Hydrogen Evolution, Advanced Functional Materials., 34, (2024), DOI:10.1002/adfm.202315460.
  • Prachi Kour, Pragati Sahu, Neha V Dambhare, Arup Kumar Rath And Shatabdi Porel Mukherjee, Lead-Free Low-Dimensional Tetraalkylammonium Manganese- and Copper-Based Hybrid Organic–Inorganic Perovskites for Visual Fluorometric Pb2+ Ion Detection, ACS Applied Optical Materials., 2, 1533 - 1545 (2024), DOI:https://doi.org/10.1021/acsaom.4c00182.
  • Pratyasha Rudra, Neha V Dambhare, Velaga Srihari, Sagnik Das, Arup Kumar Rath, Debdulal Saha And Swastik Mondal, Magnetic Chemiresistive Fe-Doped In2O3 Nanocubes to Tunably Detect NO2 at ppm to ppb Concentrations, ACS Applied Nano Materials., 7, 14331 - 14343 (2024), DOI:https://doi.org/10.1021/acsanm.4c01795.
  • Atanu Betal, Anupam Chetia, Jayanta Bera, Dibyajyoti Saikia, Ashish Sharma, Arup K Rath And Satyajit Sahu, Scanning Tunneling Microscopy Investigation of Synaptic Behavior in AgInS2 Quantum Dots: Effect of Ion Transport in Neuromorphic Applications, ACS Applied Nano Materials., 7, 7226 - 7236 (2024), DOI:https://doi.org/10.1021/acsanm.3c06272.
  • Shatabdi Porel Mukherjee*; Radhamonyammma Nandini Devi;Jeyavani Vijayakrishnan; Deepali Suresh Kondhekar, PALLADIUM TUNGSTEN OXIDE NANOCATALYST FOR CO OXIDATION AND ITS METHOD OF PREPARATION THEREOF, Provisional WO Patent Application No: PCT/IN2024/050247/WO with the filing date of 11-03-2024., , (2024).
  • Singh A, Singh A K, Dixit R, Vanka K, Krishnamoorthy K And Nithyanandhan J, Visible, Far-red and NIR Active Unsymmetrical Squaraine Dyes based on Extended Conjugation within the Polymethine Framework for Dye-sensitized Solar Cells, ACS Appl. Energy Mater., 7, 1461 - 1475 (2024), DOI:10.1021/acsaem.3c02610.
  • Jadhav A P, Singh A K, Pandya R, Vanka K, Krishnamoorthy K And Nithyanandhan J, Far-red Active Unsymmetrical Squaraine Dyes Containing N-Arylated Indoline Donors for Dye Sensitized Solar Cells, Photochem Photobiol., 100, 1116 - 1126 (2024), DOI:10.1111/php.13907.
  • Ingole K B, Deshmukh S, Tushar V, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Triazatruxene Amine Donor-Based Visible-Light Responsive Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells, ACS Appl. Energy Mater., 7, 7982 - 7991 (2024), DOI:10.1021/acsaem.4c01591.
  • Swati Dilwale, Priyanka Pandinhare Puthiyaveetil, Athira Babu And Sreekumar Kurungot , Phytic Acid Customized Hydrogel Polymer Electrolyte and Prussian Blue Analogue Cathode Material for Rechargeable Zinc Metal Hydrogel Batteries, SMALL., 20 (34), 2311923 (2024), DOI:10.1002/smll.202311923.
    Zinc anode deterioration in aqueous electrolytes, and Zn dendrite growth is a major concern in the operation of aqueous rechargeable Zn metal batteries (AZMBs). To tackle this the replacement of aqueous electrolytes with a zinc hydrogel polymer electrolyte (ZHPE) is presented in this study. This method involves structural modifications of the ZHPE by phytic acid through an ultraviolet (UV) light-induced photopolymerization process. The high membrane flexibility, high ionic conductivity (0.08 S cm-1), improved zinc corrosion overpotential, and enhanced electrochemical stability value of ~2.0 V vs Zn|Zn2+ show the great potential of ZHPE as an ideal gel electrolyte for rechargeable zinc metal hydrogel batteries (ZMHBs).
  • Geeta Pandurang Kharabe, Sidharth Barik, Sudheesh Kumar Veeranmaril, Aathira Nair, Rajith Illathvalappil, Athira Yoyakki, Kavita Joshi, C. P. Vinod And Sreekumar Kurungot, Aluminum, Nitrogen-Dual-Doped Reduced Graphene Oxide coexisting with CobaltEncapsulated Graphitic Carbon Nanotube as an Activity Modulated Electrocatalyst for Oxygen Electrochemistry Applications, SMALL., 20 (35), 2400012 (2024), DOI:10.1002/smll.202400012.
    Given the benefits of Al and its limited research on electrocatalysis, we present here the creation of a potential bifunctional ORR and OER electrocatalyst made of Co-encapsulated carbon nanotubes co-existing with Al, N-dual-doped reduced graphene oxide (Al, Co/N-rGCNT). The potential of the developed catalyst could be demonstrated for RZAB with respect to the charging and discharging cycling, validating the use of an economical and environmentally benign catalyst for an emerging energy solution.
  • Priyanka Pandinhare Puthiyaveetil, Arun Torris, Swati R Dilwale, Fayis Kanheerampockil And Sreekumar Kurungot , Cathode|Electrolyte Interface Engineering by a Hydrogel Polymer Electrolyte for a 3D Porous High-Voltage Cathode Material in a Quasi-Solid-State Zinc Metal Battery by In Situ Polymerization, SMALL., 20 (40), 2403158 (2024), DOI:10.1002/smll.202403158.
    This manuscript reports a quick and efficient synthesis protocol for the hydrogel polymer electrolyte and zinc-doped manganese oxide (Zn-MnO) as a high-voltage 3D porous cathode for quasi quasi-solid state rechargeable zinc metal battery (QSS-RZMB). The full cell fabrication with PHPZ-30 and Zn-MnO cathode shows promising performance and high voltage operability.
  • Athira Babu, Swati Dilwale And Sreekumar Kurungot, Interlayer Space Engineering-Induced Pseudocapacitive Zinc-Ion Storage in Holey Graphene Oxide-Bearing Vertically Oriented MoS2 Nano-Wall Array Cathode for Aqueous Rechargeable Zn Metal Batteries, SMALL., 20 (50), 2406926 (2024), DOI:10.1002/smll.202406926.
    In this work, we investigated the benefits of the structural transformation of oxygen incorporated molybdenum sulfide (O-MoS2), that is realized with modified graphene oxide with in-plane surface nanopores (holey graphene oxide/hGO). The unique structure of our cathode material allows for rapid ion transport and efficient charge/discharge processes, resulting in a high discharge capacity.
  • Sidharth Barik, Geeta Pandurang Kharabe, Pragnya Paramita Samal, Rajashri R. Urkude, Sachin Kumar, Athira Yoyakki, C. P. Vinod, Sailaja Krishnamurty And Sreekumar Kurungot , Breaking the Pt Electron Symmetry and OH Spillover towards PtIr Active Center for Performance Modulation in Direct Ammonia Fuel Cell, SMALL., 20 (49), 2406589 (2024), DOI:10.1002/smll.202406589.
    In this article, a novel catalyst, Pt4Ir/ANGr, is introduced composed of PtIr alloy nanoparticles decorated on AlOOH/NGr composite. The AlOOH provides an –OH?rich surface conducive to the facile adsorption and decoration of the PtIr alloy nanoparticles and OHad species spillover from AlOOH to the Pt4Ir active center during AOR, further validating the higher experimental activity obtained in Pt4Ir/ANGr.
  • Ajmal Pandikassala, Maria Kurian, Pranav K. Gangadharan, Arun Torris And Sreekumar Kurungot, Advanced Three-Dimensional Network of N-Doped Graphitic Carbon with FeNi Alloy Embedding for High-Performance Rechargeable Zn-Air Batteries, Advanced Sustainable Systems., 8 (7), 2400012 (2024), DOI:10.1002/adsu.202400012.
  • Vaishna Priya K, Geeta Pandurang Kharabe, Sidharth Barik, A. Peer Mohamed, Sreekumar Kurungot And Unnikrishnan Nair Saraswathy Hareesh, Co-Incorporated N-Doped Micro–Meso Porous Carbon as an Electrocatalyst for Oxygen Reduction Reaction and Zn–Air Battery, Energy & Fuels., 38 (8), 7196 - 7207 (2024), DOI:10.1021/acs.energyfuels.4c00059.
  • Sachin Kumar, Athira Yoyakki And Sreekumar Kurungot, Surface-Anchored PtNi Alloy Network over SiO2 (PtNi/SiO2): A Versatile Carbon-Free Cathode for Proton Exchange Membrane Fuel Cells (PEMFCs), ACS Appl. Eng. Mater., 2 (4), 1110 - 1121 (2024), DOI:10.1021/acsaenm.4c00091.
    Our new paper published in ACS Applied Engineering Materials. In this study, we created an electrocatalyst for the electrochemical oxygen reduction reaction using PtNi/SiO2 alloy as a feasible carbon-free catalyst for proton exchange membrane fuel cells (PEMFCs). One significant problem reducing the fuel cells' lifespan is carbon corrosion. The present catalyst turns out to be electrochemically more active as a potential carbon-free substitute for PEMFC applications because of the electronic level modulations brought about by lattice compression.
  • Lavanya Korampattu, Sidharth Barik, Ajmal Pandikassala, Rajashri R. Urkude, Sreekumar Kurungot* And and Paresh L. Dhepe*, The Role of Nitrogen Doping in Modulating Ruthenium Nanocatalysts for Enhanced Electrochemical Hydrogen Evolution Reaction in Alkaline Medium, Chem. Mater., 36 (9), 4262 - 4274 (2024), DOI:10.1021/acs.chemmater.3c03169.
  • Abdul Khayum Mohammed, Ajmal Pandikassala, Pilar Pena Sánchez, Safa Abdullah Gaber, Stefano Canossa, Maria Kurian, Gigi Xavier, Yao He, Felipe Gándara, Sreekumar Kurungot And Dinesh Shetty, Iron salicylaldehydate conjugated metal–organic framework for quasi solid-state supercapacitor, Chemical Engineering Journal., 496t, 153589 (2024), DOI:10.1016/j.cej.2024.153589.
  • Aryan Anurath Wavhal, ? Swati Dilwale, ? Priyanka Pandinhare Puthiyaveetil, ? Navnath R. Kakde, Medha Prakash, Sreekumar Kurungot And * and Asha S. K.*, High-Voltage Symmetric Supercapacitor Electrodes Via In Situ Synthesized Multiwalled Carbon Nanotube-Doped Perylenebisimide-Based Donor?Acceptor Conjugate Polymer P(PDI2OD-T2), J. Phys. Chem. C., 128 (31), 12808 - 12821 (2024), DOI:10.1021/acs.jpcc.4c02345.
  • Maria Kurian, Suresha P. Ranganath, Vidyanand Vijayakumar, Sneha Sivadasan, Rachna Maria Kurian, Manohar V. Badiger And Sreekumar Kurungot, F-Doped Nickel Cobalt Oxide-Carbon Composite Electrocatalysts Paired with Mechanically Robust Anion-Conducting Chitosan Membranes for Flexible and Rechargeable Zinc–Air Batteries, ACS Appl. Energy Mater., 7 (16), 7037 - 7054 (2024), DOI:10.1021/acsaem.4c01261.
  • Shatabdi Porel Mukherjee*, Sahil Dev, Subrata Kundu And Sreenivasan Nagappan, BIFUNCTIONAL ELECTROCATALYST FOR WATER SPLITTING, AND METHOD OF PREPARATION THEREOF, Indian Patent Application (filed as Provisional) Application number: 202411098072, dated 11-12-2024., , (2024).
  • Kundan Wasnik, Apurva Patrike And Manjusha V. Shelke*, Unveiling a Promising Active Host Material for Sodium Metal Anodes through V2AlC MAX Derivation, ACS Applied Energy Materials., 7, 6084 - 6089 (2024), DOI:https://pubs.acs.org/doi/10.1021/acsaem.4c01059.
  • Apparav K. Wale, Ashish S. Jagtap, Priyanshi R. Pandey, Syed G. Dastager, Manjusha V. Shelke, Ashootosh V. Ambade* And Prakash P. Wadgaonkar*, Catechol- and Phenolic Hydroxyl-Functionalized Partially Bio-Based (Co)poly(ether sulfone)s with Multifarious Applicability, European Polymer Journal., 220, 113484 (2024), DOI:https://doi.org/10.1016/j.eurpolymj.2024.113484.
  • Gobinda Das, Dhanraj B Shinde*, Amrutha Melepurakkal, Manjusha V Shelke, Bikash Garai, Philippe Bazin, Abdelhafid Aitblal, Farah Benyettou, Thirumurugan Prakasam, Rasha Abdul Halim, Fayrouz Abou Ibrahim, Sudhir Kumar Sharma, Sabu Varghese, James Weston, Ramesh Jagannathan, Matthew Addicoat, Felipe Gándara, Mark A. Olson, Mohamad El-Roz And Ali Trabolsi*, Synergistic Humidity-Responsive Mechanical Motion and Proton Conductivity in a Cationic Covalent Organic Framework, Chem., 10, 2500 - 2517 (2024), DOI:https://doi.org/10.1016/j.chempr.2024.04.018.
  • Neethu T.M. Balakrishnan, Amrutha Melepurakkal, Akhila Das, Mohammed Kenz K.T, Mohanapriya Subramaniam, Manjusha Shelke*, Abhilash Pullanchiyodan* And Prasanth Raghavan*, Safety enhanced novel polymer electrolytes for lithium-ion battery: Anomalous output performance with long term cycling stability by doping and polymer blending, Materials Today Chemistry., 39, 102121 (2024), DOI:https://doi.org/10.1016/j.mtchem.2024.102121.
  • Prachi Kour, Pragati Sahu, Neha Dambhare, Arup Kumar Rath And Shatabdi Porel Mukherjee*, Lead-Free Low-Dimensional Tetraalkylammonium Manganese- and Copper-based Hybrid Organic-Inorganic Perovskites for Visual Fluorometric Pb2+ Ion Detection, ACS Applied Optical Materials (Full paper)., 2, 1533 - 1545 (2024), DOI:https://doi.org/10.1021/acsaom.4c00182.
    For the first time, we have synthesized lead (Pb)-free manganese (Mn)- and copper (Cu)-based hybrid organic?inorganic perovskite (HOIP) compounds, compound 1, (TEA)2MnBr4, compound 2, (TBA)2MnBr4, compound 3, (TEA)2CuBr4, and compound 4, (TBA)CuBr2 (where TEA is tetraethylammonium and TBA is tetrabutylammonium), under ambient conditions via mechanochemical synthesis methodology using a Kakuhunter-made planetary mixer. The compounds are characterized as 2D except for (TBA)CuBr2, which has crystallized in the 0D lattice. The synthesized compounds are phase pure and show a stable solid-state emission at room temperature. The Mn-based perovskite compound 1 showed excellent environmental photostability for over a month and reasonable stability under a relative humidity of 70-80%. The nanoparticle (NP) dispersions of compounds 1 and 2 were used further for fluorescence titration studies using various heavy metal cations, including transition metals and lanthanides (e.g., Y3+, Nb3+, Co2+, Ni2+, Ag+, Zn2+, Cd2+, Pb2+, Gd3+, and Dy3+), where they showed good fluorescence switching by the Pb2+ ion. Compound 1 demonstrated excellent fluorescence switching performance with Pb2+ titration with a Pb2+ detection limit of 2.43 × 10-8 M and hence can be used to fabricate a Pb2+ calorimetric sensor. A preliminary visual thin film-based sensor using NPs of compound 1 was fabricated to test the change in emission from blue to green in correlation with the results obtained in the NP solution during Pb2+ ion sensing. A fascinating in situ ion-exchange-based mechanism for the sensitivity of NPs of compound 1 is confirmed. This study reveals the ability of Pb-free Mn-based HOIPs to detect an oxidizing metal cation, Pb2+, efficiently and quantitatively
  • Dnyandeo Pawar, Daniela Lo Presti, Enrico D Lemma, Alberto Rainer, Ajay Kumar, Rajesh Kanawade, Sergio Silvestri, Emiliano Schena And Carlo Massaroni, Polymeric PEI/PEG coated optical fiber Fabry-Perot interferometer for CO2 detection, IEEE Sensors Journal., 24, 40883 - 40889 (2024), DOI:https://doi.org/10.1109/JSEN.2024.3478088.
  • More SR and Jha SK, Multi-Site Red-Edge Excitation Shift Reveals the Residue-Specific Solvation Dynamics During the Native to Amyloid-like Transition of an Amyloidogenic Protein, J. Phys. Chem. B., IN PRESS, (2024).
  • Tamara V, Doke AA And Jha SK and Das A, Deciphering the Monomeric and Dimeric Conformational Landscapes of the Full-length TDP-43 and the Impact of the C-terminal Domain, ACS Chem. Neurosci., 15, 4305 - 4321 (2024), DOI:10.1021/acschemneuro.4c00557.
  • Pillai M, Patil AD And Das A and Jha SK, Pathological mutations D169G and P112H electrostatically aggravate the amyloidogenicity of the functional domain of TDP-43, ACS Chem. Neurosci., 15, 4267 - 4283 (2024), DOI:10.1021/acschemneuro.4c00372.
  • Doke AA and Jha SK, Identification of a Hidden, Highly Aggregation-prone Intermediate of Full-length TDP-43 that Triggers its Misfolding and Amyloid Aggregation, Biochemistry., 63, 63, 3100?3 - 3113 (2024), DOI:10.1021/acs.biochem.4c00389.
  • Patni D, Patil AD, Kirmire MS And Jha A and Jha SK, DNA-mediated formation of phase-separated coacervates of the nucleic acid-binding domain of TAR DNA binding protein (TDP-43) prevents its amyloid-like misfolding, ACS Chem. Neurosci., 15, 4105 - 4122 (2024), DOI:10.1021/acschemneuro.4c00117.
  • Akash Yadav · Ratnesh Jha · Akash Bhatkar · Aditi Kamble · Vishal Vaishnav · Shivamurthy P. Bogalera · Marimuthu Manikandan · Girish Praveen Nayaka · Shubhangi Umbarkar · Thirumalaiswamy Raja · Kushal D. Bhatte, An efective, facile, and rapid synthesis of nanosized Mn3O4 using a microwave route, Journal of Nanoparticle Research., 26, 239 (2024), DOI:https://doi.org/10.1007/s11051-024-06148-3. (IF: 2.3).
  • Pillai M and Jha SK, Conformational Enigma of TDP-43 Misfolding in Neurodegenerative Disorders, ACS Omega., 9, 40286 - 40297 (2024), DOI:doi.org/10.1021/acsomega.4c04119.
  • Singh A, Singh A K, Dixit R, Vanka K, Krishnamoorthy K And Nithyanandhan J, Effect of Position of Donor Units and Alkyl Groups on Dye-Sensitized Solar Cell Device Performance: Indoline–Aniline Donor-Based Visible Light Active Unsymmetrical Squaraine Dyes, ACS Omega., 9, 16429 - 16442 (2024), DOI:10.1021/acsomega.4c00123.
  • Ashwini Verma, Nikhil Wilson And Kavita Joshi, Solid state hydrogen storage: decoding the path through machine learning, International Journal of Hydrogen Energy., 50, 1518 - 1528 (2024), DOI:https://doi.org/10.1016/j.ijhydene.2023.10.056.
    We present a machine learning (ML) framework HEART (HydrogEn storAge propeRty predicTor) for identifying suitable families of metal alloys for hydrogen storage under ambient conditions. Our framework includes two ML models that predict the hydrogen storage capacity (HYST) and the enthalpy of hydride formation (THOR) of multi-component metal alloys. We demonstrate that a chemically diverse set of features effectively describes the hydrogen storage properties of the alloys. In HYST, we use absorption temperature as a feature which improved H2wt% prediction significantly. For out-of-the-bag samples, HYST predicted H2wt% with R2 score of 0.81 and mean absolute error (MAE) of 0.45 wt% whereas R2 score is 0.89 and MAE is 4.53 kJ/molH2 for THOR. These models are further employed to predict H2wt% and H for 6.4 million multi-component metal alloys. We have identified 6480 compositions with superior storage properties (H2wt% 2.5 at room temperature and H 60 kJ/molH2). We have also discussed in detail the interesting trends picked up by these models like temperature dependent variation in the rate of hydrogenation and alloying effect on H2wt% and H in different families of alloys. Importantly certain elements like Al, Si, Sc, Cr, and Mn when mixed in small fractions with hydriding elements like Mg, Ti, V etc. systematically reduce H without significantly compromising the storage capacity. Further upon increasing the number of elements in the alloy i.e from binary to ternary to quaternary, the number of compositions with lower enthalpies also increases. From the 6.4 million compositions, we have reported new alloy families having potential for hydrogen storage at room temperature. Finally, we demonstrate that HEART has the potential to scan vast chemical spaces by narrowing down potential materials for hydrogen storage.
  • S Mehta, M Kasabe, S Umbarkar And K Joshi, From Digital Blueprint to Chemical Reality: Methanol to Formaldehyde at Ambient Conditions, Applied Surface Science., 669, 160527 (2024), DOI:https://doi.org/10.1016/j.apsusc.2024.160527.
    Partial oxidation of methanol to value-added products presents an intriguing and challenging process. Among these products, formaldehyde is the simplest and one of the most vital aliphatic aldehydes, with extensive application across various domains. Industrially, silver and iron-molybdenum oxides are used as catalysts for converting methanol to formaldehyde at elevated temperatures (600? C and 250-400? C, respectively). However, in this computational and experimental study, we have demonstrated the efficacy of ZnO as a catalyst. Notably, in the presence of ZnO, methanol readily converts to formaldehyde even under ambient conditions. We employed periodic density functional theory (DFT) to explore the (1011) facet of ZnO to elucidate its interaction with methanol. Our comprehensive analysis identified the most active facet (1011) involved in the spontaneous conversion of methanol to formaldehyde. Subsequently, experimental validation supported our theoretical findings, demonstrating the conversion of methanol to formaldehyde with 100% selectivity at room temperature and atmospheric pressure in the presence of ZnO. This study exemplifies the pivotal role of theory in catalyst design.
  • N Wilson, AD Verma, PR Maharana, AB Sahoo And K Joshi, HyStor: An Experimental Database of Hydrogen Storage Properties for Various Metal Alloy Classes, International Journal of Hydrogen Energy., , (2024), DOI:https://doi.org/10.26434/chemrxiv-2024-6.
    In this work, we introduce the HyStor database, consisting of 1280 metal alloys along with their hydrogen storage capacities (H2wt%) as a function of absorption temperature. Given the lack of updates in the existing open-access HydPark database since 2002, we sourced compositions from recent research articles and various patent documents, resulting in a total of 468 compositions. The addition is reflected in the data across all existing classes of alloy compositions, and low entropy alloys (LEA), medium entropy alloys (MEA), and high entropy alloys (HEA) have been included. This has broadened the scope of the database to encompass the latest materials of interest for hydrogen storage. HyStor contains a representation of 54 elements, with a temperature range of 200-800K and an H2wt% range of 0.1-7.19. To ensure data quality, we conducted thorough checks for duplicate entries, erroneous data, and conflicting compositions within the database. Furthermore, we conducted multiple tests to identify potential outlier compositions by benchmarking the database against the pre-trained HYST model on HydPark data. After eliminating these potential outliers, we successfully improved the error metrics of the HYST model, reducing the Mean Absolute Error (MAE) from 0.32 to 0.28 and increasing the R2 score from 0.78 to 0.82. We also tested individual classes and observed that the performance of the HYST model has increased for the majority of the classes.
  • Aritra Bhowmik, Sanjivani Bamane And and Manish Kumar Mishra*, Structural Basis for Two-Dimensional Flexible Pharmaceutical Solvate Crystal: Indomethacin Methanol, CrystEngComm., , (2024), DOI:https://doi.org/10.1039/D4CE00920G (Just Accepted).
  • Mollah Rohan Ahsan, Harshit Varma, Manish Kumar Mishra And Arijit Mukherjee, Template-Assisted Visible Light-Induced [2 + 2] Photodimerization in a Pseudopolymorphic Binary Solid: Topotactic Transformation vs Photoinduced Crystal Melting, Crystal Growth & Design., 24, 5193 - 5199 (2024), DOI:https://doi.org/10.1021/acs.cgd.4c00426.
  • Akhil Pathania And and Sayan Bagchi*, Slowdown of Solvent Structural Dynamics in Aqueous DMF Solutions, Chemical Physics Impact., , 100711 (2024), DOI:https://doi.org/10.1016/j.chphi.2024.100711.
  • B P Shivamurthy, G Santhosh And G P Nayaka, Role of Nanomaterials in Lithium-Ion Batteries, Apple Academic Press., 1 st Edition, 113 - 140 (2024), DOI:https://doi.org/10.1201/9781032684420. (Book Chapter).
  • G Santhosh And GP Nayaka, Metal Oxide Nanoparticles and Their Importance in Energy Devices, Apple Academic Press., 1 st Edition, (2024), DOI:https://doi.org/10.1201/9781032684420. (Book Chapter).
  • Vijayakrishnan Jeyavani, Shanmugasundaram Manoj And and Shatabdi Porel Mukherjee*, Effect of Transition Metals (Mn, Co, Ni, and Zn) in Size-Controlled Metal Ferrite Nanocrystals on the Electrocatalytic Oxygen Evolution Reaction, ACS Applied Nano Materials., 7, 17776 - 17785 (2024), DOI:https://doi.org/10.1021/acsanm.4c03007.
    IF: 5.3 Metal ferrite (MFO) M2+Fe2O4 (M2+ = Mn, Co, Ni, and Zn) nanocrystals (NCs) with a controlled size of ~4 nm were synthesized using stearic acid as the capping agent via a facile solvothermal method. The as-synthesized MnFe2O4 (MnFO), CoFe2O4 (CoFO), NiFe2O4 (NiFO), and ZnFe2O4 (ZnFO) NCs were characterized by XRD, FT-IR, Raman, XPS, TGA, TEM, and HRTEM analyses. The electrocatalytic oxygen evolution reaction (OER) is significant for future renewable energy to produce pure hydrogen (H2) fuels through H2O splitting. However, because of the complex proton-coupled multielectron transfer process, it is kinetically quite challenging. Fe-containing transition metal-based electrocatalysts are well studied since it has been observed that Fe has a significant role in enhancing OER activity. It is wellknown that the size and shape of the Fe/ferrite-based nanoelectrocatalyst play a vital role in electrocatalysis reactions. However, it is also critical to understand the effect of other earth-abundant and cost-effective transition metal ions (e.g., Mn, Co, Ni, and Zn) combined with Fe/ferrite NC-based OER electrocatalytic reactions while keeping the size of NCs constant and compare their electrocatalytic properties toward the development of advanced nanoelectrocatalysts, which is rarely studied to the best of the authors knowledge. Therefore, herein, the electrocatalytic properties for OER were examined by using the as-synthesized MnFO, CoFO, NiFO, and ZnFO NCs to understand the effect of metal ions (Mn, Co, Ni, and Zn) on the Fe-based nanoelectrocatalysts by keeping the size of the nanoelectrocatalysts constant at ~4 nm. Additionally, the influence of different substrates, e.g., carbon paper (CP) and nickel foam (NF), on the electrocatalytic activity of MFO (MnFO, CoFO, NiFO, and ZnFO) NCs was also compared. Interestingly, as an OER nanoelectrocatalyst, the CoFO NCs on the CP substrate show better electrochemical OER activity than other MFO NCs, with a Tafel slope value of 49.4 mV dec-1, an ECSA of 112 cm2, and a long-term stability of 24 h, which is comparatively higher than the other as-synthesized MFO NCs. On the other hand, MnFO NCs on the NF substrate show better electrochemical OER activity than the other as-synthesized MFO NCs. Therefore, this work highlights the effect of the substrate and the influence of transition metals, e.g., Mn, Co, Ni, and Zn, on size-controlled Fe-based nanoelectrocatalysts toward developing advanced OER electrocatalysts.
  • Srijan Chatterjee, Samadhan H. Deshmukh, Tubai Chowdhury And and Sayan Bagchi*, Viscosity effects on the dynamics of diols and diol-based deep eutectic solvents, Photochemistry and Photobiology., 100, 946 - 955 (2024), DOI:https://doi.org/10.1111/php.13950.
  • Sushil Sakpal, Suranjana Chakrabarty, Kambham Devendra Reddy, Samadhan H. Deshmukh, Rajib Biswas*, Sayan Bagchi* And and Anup Ghosh*, Perturbation of Fermi Resonance on Hydrogen-Bonded > C?O: 2D IR Studies of Small Ester Probes, The Journal of Physical Chemistry B., 128, 4440 - 4447 (2024), DOI:https://doi.org/10.1021/acs.jpcb.3c06698.
  • Samadhan H. Deshmukh, Sushma Yadav, Tubai Chowdhury, Akhil Pathania, Sameer Sapra* And and Sayan Bagchi*, Probing surface interactions in CdSe quantum dots with thiocyanate ligands, Nanoscale., , (2024), DOI:https://doi.org/10.1039/D4NR01507J.
  • Naeemakhtar Momin, J. Manjanna, Satoru Kobayashi, S.T. Aruna, S. Senthil Kumar, Tokeer Ahmad, G.P. Nayaka, Mubeen B, Sandip Sabale Mrunal V. Kangralkari And Rangappa S. Keri, Reconstituting the microstructural properties and ionic conductivity of copper - doped yttria-stabilized zirconia via mechanochemical synthesis for intermediate-temperature solid oxide fuel cell applications, Ceramics International., , (2024), DOI:https://doi.org/10.1016/j.ceramint.2024.06.326 (IF:. 5.1).
  • Rajat Mishra, Mounika Anne, Sayan Das, Tarunikaa Chavva, Manjusha V. Shelke And Vilas G. Pol, Glory of Fire Retardants in Li-Ion Batteries: Could They Be Intrinsically Safer?, Advanced Sustainable Systems., , 2400273 (2024), DOI:https://doi.org/10.1002/adsu.202400273.
  • Poonam Yadav, Anoushka K. Das, Arun Torris, Kundan Wasnik, H. V. S. R. Murthy Koppisetti, Vilas G. Pol, Vilas Shelke And Manjusha Shelke*, Wide temperature enhanced sodium storage in tailored, sustainable sodiophilic biphasic N-doped carbon, Materials Today Chemistry., 37, 101978 (2024), DOI:https://doi.org/10.1016/j.mtchem.2024.101978.
  • Bogalera Papaiah Shivamurthy, Marulasiddappa Thripuranthaka, Manjusha V. Shelke And Girish Praveen Nayaka*, Influence of the Crystal Plane Orientation in Enhancing the Electrochemical Performance of a Trication-Substituted Cathode for Li-Ion Batteries, Energy Fuels., 38, 4653 - 4665 (2024).
  • Sristi Majumdar, Devipriya Gogoi, Purna K. Boruah, Ashutosh Thakur, Priyakhee Sarmah, Parishmita Gogoi, Sanjib Sarkar, Priyakshi Pachani, Prasenjit Manna, Ratul Saikia, Vikash Chaturvedi, Manjusha V. Shelke And Manash R. Das, Hexagonal Boron Nitride Quantum Dots Embedded on Layer-by-Layer Films for Peroxidase-Assisted Colorimetric Detection of ??Galactosidase Producing Pathogens, ACS Applied Materials & Intefaces., 16, 26870 - 26885 (2024), DOI:https://doi.org/10.1021/acsami.4c01565.
  • Doke AA And Jha SK, Electrostatics choreograph the aggregation dynamics of full-length TDP-43 via a monomeric amyloid precursor, Biochemistry., , (2024), DOI:10.1021/acs.biochem.4c00060.
  • Ajay Kumar, Gangadhar Hattale, Sarika Hinge, Gauri Kulkarni, Dattatray J. Late And Rajesh Kanawade , Normal and diabetic foot sole skin mimicking tissue phantom fulfillment for spectroscopic-based DFU diagnostics perspective, AIP Advances., 14, 065014 (2024), DOI:https://doi.org/10.1063/5.0206988.
  • Siwei Jiang, Jiaxu Cheng, G.P. Nayaka, Peng Dong, Yingjie Zhang, Yubo Xing, Xiaolei Zhang, Ning Du And Zhongren Zhou , Efficient electrochemical synthesis of Cu3Si/Si hybrids as negative electrode material for lithium-ion battery, Journal of Alloys and Compounds., 998, 174996 (2024), DOI:https://doi.org/10.1016/j.jallcom.2024.174996, (IF: 6.2).
  • Shatabdi Porel Mukherjee, Prachi Kour, Arup Kumar Rath And Neha Dambhare, "HYBRID ORGANIC-INORGANIC PEROVSKITE COMPOUNDS FOR METAL ION SENSING APPLICATIONS AND PROCESS OF PREPARATION THEREOF", Indian Patent Application (filed as Provisional) Application number: 202411012563, dated 21-02-2024., , (2024).
  • Kavita Thakkar And Kavita Joshi, Exploring the Catalytic Potential of Mg-Cu Alloys for Enhanced Activity toward CO$_2$ Hydrogenation, Molecular Catalysis., 556, 113839 (2024), DOI:https://doi.org/10.1016/j.mcat.2024.113839.
    CO$_2$, a well-known greenhouse gas, is a potential raw material that can produce various chemicals. Dissociation of CO$_2$ to CO or hydrogenation to formate (HCOO$^*$) or carboxyl (COOH$^*$) intermediate is crucial in determining the reaction pathway for CO$_2$ conversion. In this work, we demonstrate that alloys of Mg-Cu exhibit greater activity toward activation and hydrogenation of CO$_2$ than transition metal alloys reported so far. Two different compositions of Mg-Cu, namely Mg$_2$Cu and MgCu$_2$, have been studied using periodic Density Functional Theory (DFT). Our investigations reveal that CO$_2$ chemisorbs on both intermetallic alloys. Coadsorption of CO$_2$ with H$_2$O leads to the spontaneous formation of COOH$^*$ over Mg$_2$Cu(224), whereas a negligible barrier (0.04 eV) is observed for MgCu$_2$(311). HCOO$^*$ formation has a barrier of 0.34 eV and 0.42 eV on Mg$_2$Cu(224) and MgCu$_2$(311), respectively. Dissociation of CO$_2$ to CO is kinetically unfavourable on both compositions of Mg-Cu. We provide a rationale for the observed activity by analyzing the electronic structure. Notably, the spontaneous hydrogenation of CO$_2$ makes earth-abundant metals suitable candidates for alloying that await experimental verification.
  • K Thakkar, A Bajpai, S Kumar And K Joshi, Boosting hydrogen production at room temperature by synergizing theory and experimentation, ChemRxiv., , (2024), DOI:https://doi.org/10.26434/chemrxiv-2024-hlhr5.
    Methane is a major constituent of natural gas and is widely used in hydrogen production. However, its high symmetry poses a challenge, as breaking the strong C-H bond requires substantial energy input. Hence, there is a pressing need to develop efficient catalysts for methane conversion. By synergizing theory and experimentation, the search for a better catalyst can be accelerated, potentially boosting methane conversion processes. In the present work, theoretical findings prompted the experiments, which revealed the spontaneous dissociation of CH4 on selected facets of ?-Ga2O3. Additionally, the activation barrier for ethane formation was merely 0.1 eV. NTP-assisted conversion of methane in the presence of ?-Ga2O3 confirmed these findings. The formation rate of hydrogen and ethane rises to 366 µmolg?1h?1 and 86.62 µmolg?1h?1, respectively, in the presence of ?-Ga2O3, in contrast to 281.4 µmolg?1h?1 and 66 µmolg?1h?1 without catalysts. For the CH4-H2O reaction in the presence of ?-Ga2O3, there is an increase of 74.42% in the CO formation rate compared to the reaction without the catalyst. An electronic structure analysis revealed that electrophilic oxygen species on the ?-Ga2O3 (-202) surface play a vital role in the decomposition of methane, facilitating C-H bond cleavage.
  • Ajay Kumar, Gangadhar Hattale, Dnyandeo Pawar And Rajesh Kanawade, Fabrication and evaluation of a spatially resolved fiber-optic probe for diffuse reflectance measurement for noninvasive diabetic foot ulcer diagnosis perspective, Optical Engineering., 63, 044103 (2024), DOI:https://doi.org/10.1117/1.OE.63.4.044103.
  • G P Kharabe, S Barik, S Kumar, A Nair, R Illath- valappil, A Yoyakki, K Joshi, C. P. Vinod And S Kurungot, Aluminum, Nitrogen-Dual-Doped Reduced Graphene Oxide Coexisting with Cobalt Encapsulated Graphitic Carbon Nanotube as an Activity Modulated Electrocatalyst for Oxygen Electrochemistry Applications, Small., , (2024), DOI:Just accepted.
  • Aathira Nair And Kavita Joshi, What leads to direct epoxidation? An exhaustive DFT investigation of electrophilic oxygen-mediated epoxidation of ethylene on Ag(100), Computational Materials Science., 239, 112959 (2024), DOI:https://doi.org/10.1016/j.commatsci.2024.112959.
    Extensive research has contributed to a better understanding of the commercially important epoxidation reaction. Selectivity, a crucial aspect of this reaction, has received significant attention in both experimental and theoretical investigations. However, a consensus regarding the role of electrophilic oxygen in epoxidation is yet to be reached. The present study is a theoretical examination of the prerequisites necessary for direct epoxidation to occur on the Ag(100) surface, at varied monolayer concentrations. Additionally, the study investigates the characteristics of various oxygen species interacting with ethylene to promote the direct epoxidation pathway. Based on the effective charges and projected density of states (pDOS) analysis, three oxygen variants were identified on the Ag(100) surface: atomic oxygen, dissociatively adsorbed molecular oxygen, and O . The investigation reveals that all oxygen species, despite their physical and electronic differences, are electrophilic and undergo direct epoxidation. This work provides insights into the complex nature of epoxidation reaction and discusses electronic factors influencing the selective oxidation route on different Agsingle bondO complexes.
  • Munshi Sahid Hossain, Meena Ghosh, Amit Mondal, Ajmal Pandikassala, Monochura Saha, C. Malla Reddy, Sreekumar Kurungot And Subhajit Bandyopadhyay , Water-chain mediated proton conductivity in mechanically flexible redox-active organic single crystals, Journal of Materials Chemistry A., 12, 5866 - 5874 (2024), DOI:10.1039/D3TA05797F.
  • Bandhana Devi And Sreekumar Kurungot , Conductive Metal-Organic Frameworks for Zinc-Air Battery Application: Design Principles, Recent Trends and Prospects, J. Mater. Chem. A., 12, 2605 - 2619 (2024), DOI:10.1039/D3TA03753C.
    In this review, we presented an overview of the conductivity mechanism and the conductivity measurement techniques followed by the working principles of a ZAB and its requirements. Finally, the applications of the cMOFs for ZAB and their challenges along with future directions have been elucidated. We hope the review will be valuable for further expansion of the cMOF research in the area of ZAB
  • Gargi Mukherjee , Ankur Verma, Arjun Hari Madhu, Bhagavatula L. V. Prasad* And and Subash Cherumannil Karumuthil*, Polymer Nanocomposites with UiO-Derived Zirconia Fillers for Energy Generation and Pressure-Sensing Devices: The Role of Crystal Structure and Surface Characteristics, ACS Applied Nano materials., , (2024), DOI:https://pubs.acs.org/doi/full/10.1021/acsanm.3c04730.
  • Rajashri B. Jundale , Bhagavatula L. V. Prasad, R. Nandini Devi And and Amol A. Kulkarni*, Continuous Flow Synthesis of Mesoporous Silica Particles with Tunable Size and Structure, ACS Industrial and engineering Chemistry Research., , (2024), DOI:https://pubs.acs.org/doi/full/10.1021/acs.iecr.3c03304.
  • Athira Chandran M a, c , Subash Cherumannil Karumuthil a , Ashutosh K. Singh a, c, **, Bhagavatula L.V. Prasad a, b, c And *, Electrodeposited CoeMneSn multicomponent alloy as an efficient electrocatalyst for hydrogen evolution reaction, International Journal Of Hydrogen Energy., , (2024), DOI:https://doi.org/10.1016/j.ijhydene.2023.07.064.
  • Kavita Thakkar And Kavita Joshi, Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO dissociation, Journal of Molecular Graphics and Modelling., 126, 108656 (2024), DOI:https://doi.org/10.1016/j.jmgm.2023.108656.
    CO2, a byproduct from various industrial reactions, must not be released into the atmosphere and should be managed through capture, conversion, and utilization. The first step in converting CO2 into valuable products is to break the C–O bond. This work focuses on designing Single Atom Catalysts (SACs) by doping Cu(211) surface with 13 different s, p, and d block elements with an aim to minimize the activation barrier for C–O bond cleavage. Our work demonstrates that SACs of Mg/Al/Pt@Cu(211) favour CO2 chemisorption compared to Cu(211) where CO2 physisorbs. The barrier for CO2 dissociation is lowest for Mg@Cu(211) and it increases in the order Mg@Cu(211), Al@Cu(211), Pt@Cu(211), Zn@Cu(211) Ga@Cu(211) Cu@Cu(211) Pd@Cu(211). These findings suggest that doping Cu(211) with earth-abundant metals like Mg can potentially be a viable catalyst for CO2 conversion, providing a promising solution to reduce carbon footprint and mitigate climate change.
  • Jeyavani Vijayakrishnan ; Deepali Kondhekar ; Meema Bhati ; Sahil Dev; Kavita Joshi; R. Nandini Devi; Shatabdi Porel Mukherjee, Remarkable SO2 and H2S Resistant Ability on CO Oxidation by Unique Pd/WO3 3D Hollow Sphere Nanocatalyst: Correlating Structure-Activity Relationships on SO2 Exposure, ACS Applied Energy Materials., 7, 1476 - 1487 (2024), DOI:https://doi.org/10.1021/acsaem.3c02664.
    We report a simple inorganic route for synthesizing a Pd/WO3 3D hollow sphere nanocatalyst, where Pd nanoparticles are encapsulated and well distributed on porous tungsten oxide nanospheres. The synthesis protocol has advantages, as it requires no surfactant or stabilizing agent, Pd loading is easily tuned, and the as-synthesized nanomaterials can be directly used as catalysts for the CO oxidation reaction. The synthesized nanocatalyst exhibited 100% CO to CO2 conversion efficiency at 260 °C. In addition, the nanocatalyst demonstrated remarkable SO2 (3 ppm) tolerance during the CO oxidation reaction for prolonged SO2 sulfation of 1–21 h at 260–400 °C. This represents the longest SO2 exposure time reported to date based on a single metal Pd/support-based nanocatalyst. No decrement in CO conversion efficiency was observed even after SO2 (3 ppm) treatment for 21 h for the first time based on a single metal Pd-based nanocatalyst. Moreover, the synthesized nanocatalyst shows H2S (4 ppm), even in situ H2S tolerance during the CO oxidation reaction at 260 °C for 1–3 h and exhibited less sensitivity to prolonged and stringent sulfur exposure, with the highest H2S concentration and maximum 100% CO to CO2 conversion efficiency obtained after H2S treatment for the first time based on a Pd-based nanocatalyst to the best of our knowledge. The composition and structure of the R-Pd/WO3 nanocatalyst were not much influenced, even after the prolonged SO2 and H2S exposure during the CO oxidation reaction, as verified from spent catalyst analysis. Finally, our DFT-based model provides insights into understanding the observed sulfur resistance on Pd/WO3 by analyzing the underlying electronic structure. Therefore, our strategic synthesis methodology will open up many opportunities to select Pd/metal oxide-based nanomaterials for designing highly efficient, stable, and SO2/H2S-resistant nanocomposite catalyst.
  • Bogalera Papaiah Shivamurthy, Marulasiddappa Thripuranthaka, Manjusha V Shelke And Girish Praveen Nayaka*, Influence of the Crystal Plane Orientation in Enhancing the Electrochemical Performance of a Trication-Substituted Cathode for Li-Ion Batteries, Energy & Fuels., , (2024), DOI:https://pubs.acs.org/action/showCitFormats?doi=10.1021/acs.energyfuels.3c03794&ref=pdf.
  • Jadhav A P, Singh A K, Maibam A, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Aniline and Indoline Donors Based Far-Red Active Unsymmetrical Squaraine Dyes for Dye Sensitized Solar Cells, ChemPhotoChem., 8, e202300160 (2024), DOI:10.1002/cptc.202300160.
  • V. Tammara, R. Angrover, D. Sirur And A. Das, Flagellar motor protein-targeted search for the druggable site of Helicobacter pylori, Physical Chemistry Chemical Physics., , (2024), DOI:10.1039/D3CP05024F.
  • Chandan Mahajan, Neha V. Dambhare, Arindam Biswas, Anjali Sharma, Dipak Dattatray Shinde And and Arup K. Rath, Multi-Bandgap Quantum Dots Ensemble for Near-Infrared Photovoltaics, Energy Technology., 11, (2023), DOI:10.1002/ente.202201375.
  • Golam Masud Karim, Pronoy Dutta, Abhisek Majumdar, Amalika Patra, Sujit Kumar Deb, Snehasish Das, Neha V Dambhare, Arup K Rath And Uday Narayan Maiti, Ultra-fast electro-reduction and activation of graphene for high energy density wearable supercapacitor asymmetrically designed with MXene, Carbon., 203, 191 - 201 (2023), DOI:https://doi.org/10.1016/j.carbon.2022.11.054.
  • Chayan Das, Ashok Kumar, Suresh Kumar, Neha V Dambhare, Mahesh Kumar, Arup K Rath And Satyajit Sahu, Photogating induced high sensitivity and speed from heterostructure of few-layer MoS2 and reduced graphene oxide-based photodetector, Physical Chemistry Chemical Physics., 44, 30419 - 30427 (2023), DOI:https://doi.org/10.1039/D3CP03518B.
  • Neha V Dambhare, Arindam Biswas, Anjali Sharma, Dipak Dattatray Shinde, Chandan Mahajan, Anurag Mitra And Arup K Rath, High open-circuit voltage in lead sulfide quantum dot solar cells via solution-phase ligand exchange with low electron affinity cadmium halides, Journal of Materials Chemistry A., 11, 17282 - 17291 (2023), DOI:https://doi.org/10.1039/D3TA02191B.
  • Atanu Betal, Jayanta Bera, Ashish Sharma, Arup K Rath And Satyajit Sahu, Charge trapped CdS quantum dot embedded polymer matrix for a high speed and low power memristor, Physical Chemistry Chemical Physics., 25, 3737 - 3744 (2023), DOI:https://doi.org/10.1039/D2CP05014E.
  • Maria Kurian, Vidyanand Vijaykumar, Narugopal Manna, Fayis Kanheerampockil, Suresh K. Bhat And Sreekumar Kurungot , Electrode|Electrolyte Interface Enhancement in Quasi-Solid-State Zinc-Air Batteries through Anion Conducting Polymer Electrolyte Interlayer by in-situ Polymerization, Journal of Materials Chemistry A., 11, 14776 - 14787 (2023), DOI:10.1039/D3TA02320F.
  • Tubai Chowdhury, Sucheta Ghosh, Akhil Pathania, Shivshankar Kore, Akhil B Mon, Srijan Chatterjee, Samadhan H. Deshmukh And and Sayan Bagchi*, Impact of water addition on fluctuation dynamics in viscous solvents with varied heterogeneity: A 2D IR spectroscopic study, Chemical Physics Impact., 7, 100332 (2023), DOI:https://doi.org/10.1016/j.chphi.2023.100332.
  • Sayan Bagchi*, Paul Cremer*, Lauren Webb* And and Neal Woodbury*, Tribute to Steven G. Boxer, The Journal of Physical Chemistry B., 127, 8709 - 8710 (2023), DOI:https://doi.org/10.1021/acs.jpcb.3c06224.
  • Tubai Chowdhury, Srijan Chatterjee, Samadhan H. Deshmukh And and Sayan Bagchi*, A Systematic Study on the Role of Hydrogen Bond Donors in Dictating the Dynamics of Choline-Based Deep Eutectic Solvents, The Journal of Physical Chemistry B., 127, 7299 - 7308 (2023), DOI:https://doi.org/10.1021/acs.jpcb.3c02191.
  • Akhila Das, Amrutha Melepurakkal, Pranav Sreeram, K.T. Gireesh, Neethu T.M. Balakrishnan, M.J. Jabeen Fatima, Abhilash Pullanchiyodan*, Jou-Hyeon Ahn*, Manjusha V. Shelke* And Prasanth Raghavan*, Exceptional cyclability of thermally stable PVdF-co-HFP/SiO2 nanocomposite polymer electrolytes for sodium ion batteries, Journal of Energy Storage., 73, Part C, 109026 (2023), DOI:https://doi.org/10.1016/j.est.2023.109026.
  • Amrutha Melepurakkal, Vikash Chaturvedi, Ojas Bangal, Ajeet Babu Parasumanna, Moqtik Bawase, Ujjwale Karle And Manjusha V Shelke*, A Feasibility Study of Utilizing Directly Recycled LiFePO4 Cathodes for Second Life Usage in Stationary Applications, IEEE International Transportation Electrification Conference (ITEC-India)., , 1 - 8 (2023), DOI:10.1109/ITEC-India59098.2023.10471442.
  • Narugopal Manna, Mayank Singh And Sreekumar Kurungot, Microporous 3D-Structured Hierarchically Entangled Geographer-Supported Pt3Co Alloy Catalyst for PEMFC Application with Process-Friendly Features, ACS Applied Materials & Interfaces., 15 (23), 28023 - 28035 (2023), DOI:10.1021/acsami.3c03372.
  • Sidharth Barik, Geeta Pandurang Kharabe, Rajith Illathvalappil, Chandrodai Pratap Singh, Fayis Kanheerampockil, Priyanka S. Walko, Suresh K. Bhat, R. Nandini Devi, C. P Vinod, Sailaja Krishnamurty And Sreekumar Kurungot, Active Site Engineering and Theoretical Aspects of “Superhydrophilic” Nanostructure Array Enabling Efficient Overall Water Electrolysis, SMALL., 19 (50), 2304143 (2023), DOI:10.1002/smll.202304143.
    The rational design of noble metal-free electrocatalysts holds great promise for cost-effective green hydrogen generation through water electrolysis. In this context, here, we demonstrate the development of a superhydrophilic bifunctional electrocatalyst, that facilitates both oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) in alkaline conditions. This has been achieved through the in-situ growth of hierarchical NiMoO4 @CoMoO4.xH2O nanostructure on nickel foam (NF) via. a two-step hydrothermal synthesis method. NiMoO4@CoMoO4.xH2O/NF facilitates OER and HER at the overpotentials of 180 and 220 mV, respectively, at the current density of 10 mA cm-2 .
  • Sachin Kumar, Athira Yoyakki, Ajmal Pandikassala, Roby Soni And Sreekumar Kurungot, Pt-Anchored-Zirconium Phosphate Nanoplates as High-Durable Carbon-Free Oxygen Reduction Reaction Electrocatalyst for PEM Fuel Cell Applications, Advanced Sustainable Systems., 7 (2), 2200330 (2023), DOI:10.1002/adsu.202200330.
  • Abdul Khayum Mohammed, Pilar Pena Sánchez, Ajmal Pandikassala, Safa Gaber, Ayesha A. AlKhoori, Tina Skorjanc, Kyriaki Polychronopoulou, Sreekumar Kurungot, Felipe Gándara And Dinesh Shetty , Salicylaldehydate Coordinated Two-Dimensional-Conjugated Metal-Organic Frameworks, Chem. Commun., 59, 2608 - 2611 (2023), DOI:10.1039/D2CC06283F.
  • Vidyanand Vijayakumar, Meena Ghosh, Kiran Asokan, Santhosh Babu Sukumaran, Sreekumar Kurungot, Jonas Mindemark, Daniel Brandell, Martin Winter And Jijeesh Ravi Nair, 2D Layered Nanomaterials as Fillers in Polymer Composite Electrolytes for Lithium Batteries, Advanced Energy Materials., 13 (15), 2203326 (2023), DOI:10.1002/aenm.202203326.
  • T. M. Bhagyasree, P. P. Priyanka, Viksit Kumar, Kiran Asokan, Sreekumar Kurungot And Santhosh Babu Sukumaran , Donor-Acceptor Based Two-Dimensional Polymer as Supercapacitor Electrode with Long Cycling Stability, New Journal of Chemistry., 47, 18049 - 18054 (2023), DOI:10.1039/D3NJ02510A.
  • Swati Dilwale, Athira Babu, Priyanka Pandinhare Puthiyaveetil, Maria Kurian, Meena Ghosh And Sreekumar Kurungot , A Binder-Free and Flexible VOPO4/CNT Film as Cathode for Aqueous Rechargeable Zn-Metal Battery, Advanced Sustainable Systems., 7 (9), 2300141 (2023), DOI:10.1002/adsu.202300141.
  • Sushil Kumar, Jiahui Hu, Ajmal Pandikassala, Sreekumar Kurungot, Matthew A. Addicoat And Gyorgy Szekely, Unlocking the potential of proton conductivity in guanidinium-based ionic covalent organic nanosheets (iCONs) through pore interior functionalization, Applied Materials Today., 33, 101866 (2023), DOI:10.1016/j.apmt.2023.101866.
  • Abdul Khayum Mohammed, Jesus Raya, Ajmal Pandikassala, Matthew A. Addicoat, Safa Gaber, Mohamed Aslam, Liaqat Ali, Sreekumar Kurungot And Dinesh Shetty, Chemically Gradient Hydrogen-Bonded Organic Framework Crystal Film, Angewandte Chemie., 62 (29), e202304313 (2023), DOI:10.1002/anie.202304313.
  • Geeta Pandurang Kharabe, Rajith Illathvalappil, Sidharth Barik, Fayis Kanheerampockil, Priyanka S. Walko, Suresh K. Bhat, R. Nandini Devi And Sreekumar Kurungot, Cobalt-Manganese Modified Theophrastite Phase of Nickel Hydroxide Nanoflower Arrays on Nickel Foam as self-standing Bi-functional Electrode for Overall Water Electrolysis, Sustainable Energy & Fuels., 7, 2428 - 2440 (2023), DOI:10.1039/D3SE00233K.
  • Kaustav Bhattacharjee, Salil S. Vaidya, Tushar Pathak And Jayesh R. Shimpi and Bhagavatula L. V. Prasad, Topological phases in nanoparticle monolayers: can crystalline, hexatic, and isotropic-fluid phases coexist in the same monolayer?, RSC Journal Of Soft Mater., , (2023), DOI:https://doi.org/10.1039/D3SM00290J.
  • Jayesh R. Shimpi, Rinto Thomas, Santosh Kumar Meena* And and Bhagavatula L. V. Prasad*, Influence of van der Waals Interactions between the Alkyl Chains of Surface Ligands on the Size and Size Distribution of Nanocrystals Prepared by the Digestive Ripening Process, ACS Langmuir., , (2023), DOI:https://pubs.acs.org/doi/full/10.1021/acs.langmuir.3c02316.
  • Abhinav Bajpai, Shweta Mehta, Kavita Joshi And Sushant Kumar, Hydrogen from catalytic non-thermal plasma-assisted steam methane reforming reaction, International Journal of Hydrogen Energy., 48, 24328 - 24341 (2023), DOI:https://doi.org/10.1016/j.ijhydene.2023.03.281.
    Steam methane reforming reaction was carried out in a dielectric barrier plasma reactor. A systematic study is conducted to understand the influence of input power, flow rate, and water for the conversion, yield, and selectivity of the reaction over strategically designed catalysts. In particular, the production rate and selectivity of the products (H2, CO and C2 hydrocarbons) are monitored. CeO2 was used as packing material, mixed with oxides of manganese or copper and their combination. The optimum Cu/CeO2 catalyst illustrated the production rate of 248.7 ?molg?1h?1 and 11.25 ?molg?1h?1 for H2, and CO, respectively at specific energy input of 19.8 JL-1. DFT calculations exhibit apparent change in electronic structure of the CeO2 after inclusion of oxides of manganese and copper that enhance interaction with methane. Based on these findings, a plausible mechanism is elucidated which can help to design catalyst for other applications in non-thermal plasma atmosphere.
  • Rohit Modee, Ashwini Verma, Kavita Joshi And U Deva Priyakumar, MeGen - generation of gallium metal clusters using reinforcement learning, Machine Learning: Science and Technology., 4, 025032-1 - 025032-9 (2023), DOI:10.1088/2632-2153/acdc03.
    The generation of low-energy 3D structures of metal clusters depends on the efficiency of the search algorithm and the accuracy of inter-atomic interaction description. In this work, we formulate the search algorithm as a reinforcement learning (RL) problem. Concisely, we propose a novel actor-critic architecture that generates low-lying isomers of metal clusters at a fraction of computational cost than conventional methods. Our RL-based search algorithm uses a previously developed DART model as a reward function to describe the inter-atomic interactions to validate predicted structures. Using the DART model as a reward function incentivizes the RL model to generate low-energy structures and helps generate valid structures. We demonstrate the advantages of our approach over conventional methods for scanning local minima on potential energy surface. Our approach not only generates isomer of gallium clusters at a minimal computational cost but also predicts isomer families that were not discovered through previous density-functional theory (DFT)-based approaches.
  • Shweta Mehta And Kavita Joshi, Electronic fingerprints for diverse interactions of methanol with various Zn-based systems, Surface Science., 736, 122350 (2023), DOI:https://doi.org/10.1016/j.susc.2023.122350.
    We have investigated various Zn-based catalysts for their interaction with methanol (MeOH). MeOH is one of the most critical molecules being studied extensively, and Zn-based catalysts are widely used in many industrially relevant reactions involving MeOH. We note that the same element (Zn and O, in the present study) exhibits different catalytic activity in different environments. The changing environment is captured in the underlying electronic structure of the catalysts. In the present work, we compared the electronic structure of Zn-based systems, i.e., ZnAl2O4 and ZnO along with oxygen preadsorbed Zn (O-Zn) and metallic Zn. We demonstrate the one-to-one correlation between the pDOS of the bare facet and the outcome of that facet’s interaction (i.e. either adsorption or dissociation of MeOH) with MeOH. These findings would pave the way towards the in-silico design of catalysts.
  • Manish Kumar Mishra, * Pinki Mahur, Praveena Manimunda And Kamini Mishra, Recent Advances in Nanomechanical Measurements and Their Application for Pharmaceutical Crystals (Invited Review Article), Mol. Pharm., 20, 4848 - 4867 (2023).
  • Ethan A. Hiti, Manish Kumar Mishra, Volodymyr Smetana, Anja-Verena Mudring And Robin D. Rogers, Isolation of anhydrous tetrabutylphosphonium lanthanide hexa- and penta-nitrates from ionic liquids, Polyhedron., 232, 116277 (2023).
  • Deshmukh S, Maibam A, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Visible Light Active Unsymmetrical Squaraine Dyes with Pyridyl Anchoring Group for Dye-Sensitized Solar Cells, Langmuir., 40, 251 - 263 (2023), DOI:10.1021/acs.langmuir.3c02474.
  • Manoj Krishnat Patil, † Supriya Hanmant Gaikwad, † Arun Arunima Balachandran Kirali, Banu Marimuthu* And and Shatabdi Porel Mukherjee* (†Authors contributed equally), Ligand-Free One-Pot Synthesis of Ru/W18O49 Self-Assembled Hierarchical Coral-Like Nanostructures for Selective Conversion of Glucose into Glycols, ACS Applied Nano Materials., 6, 22635 - 22642 (2023), DOI:https://doi.org/10.1021/acsanm.3c04200.
    IF: 6.14; In this study, we report a simple inorganic route for the synthesis of Ru/W18O49 self-assembled coral-like nanostructures, with the following advantages: It is one step and requires no surfactant or stabilizing agent; Ru loading is easily tuned, and the as-synthesized nanomaterials can be used as a catalyst without any further processing. The preliminary investigations of the catalytic performance of these as-synthesized Ru/W18O49 nanomaterials appear quite promising for converting glucose to glycols. The total glycol selectivity of 82.6% with 100% conversion of glucose was obtained over 0.03 wt % Ru loading on tungsten nanostructures, which turns out to be the lowest Ru loading% on support reported to date to achieve the highest total glycol selectivity among the previously reported catalyst based on Ru-nano/composite materials. Additionally, preliminary results show that the concentration of Ru on W18O49 significantly affects the selectivity of the glycol production. Thus, our methodology will open up a wide range of opportunities regarding the choice of metals, stoichiometric/nonstoichiometric WOx (x=1–3) as support, and the viability of further catalytic manipulations. A probable catalytic mechanism for this catalytic process is also proposed.
  • R. Ghosh, S. Ghosh And A. Das, Understanding the mechanism of amylin aggregation: From identifying crucial segments to tracing dominant sequential events to modeling potential aggregation suppressors, BBA - Proteins and Proteomics., 1871, 140866 (2023), DOI:https://doi.org/10.1016/j.bbapap.2022.140866.
  • V. Tammara And A. Das, The Molecular Mechanism of PSM-Alpha3 Aggregation: A New View, The Journal of Physical Chemistry B., 127, 8317 - 8330 (2023), DOI:https://doi.org/10.1021/acs.jpcb.3c03806.
  • K. Song, R. Park, A. Das, D. E. Makarov And E. Vouga, Non-Markov models of single-molecule dynamics from information-theoretical analysis of trajectories, The Journal of Chemical Physics., 159, 064104 (2023), DOI:https://doi.org/10.1063/5.0158930.
  • M. Pillai, A. Das And S. K. Jha, Electrostatic Modulation of Intramolecular and Intermolecular Interactions during the Formation of an Amyloid-like Assembly, Biochemistry., 62, 1890 - 1905 (2023), DOI:https://doi.org/10.1021/acs.biochem.3c00014.
  • S. Kore, S. H. Deshmukh, S. S. Sakpal, S. Chatterjee, A. Das And S. Bagchi, Elucidation of pH-Induced Protein Structural Changes: A Combined 2D IR and Computational Approach, Biochemistry., 62, 451 - 461 (2023), DOI:https://doi.org/10.1021/acs.biochem.2c00626.
  • B P Shivamurthy, S P. Kirdant, S Katakam, P Rawat, V H. Jadhav* And G P Nayaka*, Performance scrutiny of spent lithium-ion batteries cathode material as a catalyst for oxidation of benzyl alcohol, Next Sustainability., , (2023), DOI:https://doi.org/10.1016/j.nxsust.2023.100017.
  • Shatabdi Porel Mukherjee, Pattayil Alias Joy And Vijayakrishnan Jeyavani, POLYMERIC FLAMMABLE COMPOSITIONS, Patent office IN, Application number 201911029469, Complete filling date 07-22-2020, Patent Granted number : 420323, Granted date: 02-02-2023., , (2023).
    The present invention discloses a flammable compositions and a process for preparation thereof. The flammable compositions is used as firecrackers that sparkle and provide colour display, yet are less polluting.
  • SHATABDI POREL MUKHERJEE;JEYAVANI VIJAYAKRISHNAN, NANOSTRUCTURE MATERIAL FOR ADSORPTION OF ORGANIC DYES AND THE PROCESS FOR PREPARATION THEREOF, Patent office IN, Patent number #(Complete application filed), Application number 202311006894 dated 02-02-2023., , (2023).
  • SHATABDI POREL MUKHERJEE;SUPRIYA HANMANT GAIKWAD, NANOCOMPOSITES FOR SELECTIVE ADSORPTION/DETECTION OF CATIONIC DYES AND METHODS OF SYNTHESIS THEREOF, Patent office IN, Patent number #(complete application filed), Application number 202311028954 dated 04-20-2023., , (2023).
  • SUKUMARAN SANTHOSH BABU;SHATABDI POREL MUKHERJEE;KIRAN ASOKAN ; MANOJ KRISHNAT PATIL;NANDAKUMAR THENMANI ;LALIT KUMAR MAURYA, A PROCESS FOR SYNTHESIS OF POROUS CRYSTALLINE COVALENT ORGANIC FRAMEWORK FOR CH4 STORAGE, Patent office IN, Patent number #(Complete application filed), Application number 202211060663 dated 10-18-2023., , (2023).
  • SHATABDI POREL MUKHERJEE;RADHAMONYAMMMA NANDINI DEVI;JEYAVANI VIJAYAKRISHNAN; DEEPALI SURESH KONDHEKAR, PALLADIUM TUNGSTEN OXIDE NANOCATALYST FOR CO OXIDATION AND ITS METHOD OF PREPARATION THEREOF, Patent office IN, Patent number #(Provisional application filed), Application number 202311017234 dated 03-14-2023., , (2023).
  • G P Nayaka And B P Shivamurthy , Cobalt Free LiMn2-x-y-zNiXFeYAlZO4 Spinel as Cathode Material for Li-ion Batteries, International Patent Publication No:. WO2023095155A1., , (2023).
  • G Santhosh And GP Nayaka, Ceramic Films for High-Performance Supercapacitors, John Wiley & Sons., , 53 - 72 (2023), DOI:https://doi.org/10.1002/9781394167166.ch3 (Book Chapter).
  • G. Santhosh And G. P. Nayaka, Polymer-Based Hybrid Composites for Tissue Engineering Applications, Taylor & Francis., , 281 - 306 (2023), DOI:https://doi.org/10.1201/9781003408512 (Book Chapter).
  • Nawghare I S, Singh A K, Maibam A, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Steric and Electronic Effect in Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells, J. Phys. Chem. C., 127, 22473 - 22488 (2023), DOI:10.1021/acs.jpcc.3c05222.
  • Kranti N Salgaonkar, Himanshu Bajpai, Nitin B Mhamane, Naresh Nalajala, Inderjeet Chauhan, Kavita Thakkar, Kavita Joshi And Chinnakonda S Gopinath, A baby step in assembling and integrating the components of an artificial photosynthesis device with forced heterojunctions towards improved efficiency, Journal of Materials Chemistry A., 11, 15168 - 15182 (2023), DOI:10.1039/D3TA01850D.
    How to achieve unassisted, economical, scalable, and sustainable artificial photosynthesis for liquid fuels/products with improved solar-to-fuel efficiency (STFE) to address a carbon-neutral economy remains a big question. To a large degree, the extent of charge separation at heterojunction interfaces and charge utilization determine the STFE. Towards this, BiVO3 is assembled from ionic-precursors into TiO2 pores, and integrated structurally and electronically with TiO2 on calcination as BiVO4 quantum dots (BVQDs). BVQDs in TiO2 (BVT) pores lead to an all-inorganic system with a sub-quadrillion number of heterojunctions in a 1 cm2 device (contains ?25 ?g of BiVO4 (?2.5 wt%) in the nanopores of ?975 ?g of TiO2 (?97.5 wt%)) and facilitate artificial photosynthesis. We demonstrate 31–38% STFE with a photon to chemical conversion turn over frequency (ToFP2C) of 2.73 s?1 with a 1 cm2 wireless BiVO4–TiO2 artificial leaf (BVT-AL) device for HCHO and CH3OH. The sequential nature of CO2 reduction to HCHO and then to CH3OH is evident from the reaction results. 13CO2 isotopic labeling experiments confirm that the input CO2 is the source for product formation. A large increase in the photocurrent density and incident photon-to-current efficiency (IPCE) of BVT, over 100% for the BiVO4 photoanode in visible light, demonstrates and supports efficient visible light absorption, charge separation and migration to the redox sites. A device has been demonstrated to show sustainable activity in direct sunlight, and addresses scalability from 1 to 9 cm2. Assuming no change (50% decrease) in the STFE, a 6.74 m2 device is expected to convert 1 (0.5) kg h?1 CO2 into C1-oxygenates in sunlight. DFT calculations carried out with anatase TiO2 (101) and BiVO4 (121) interfaces support many of the experimental findings, including electron flow from the latter to the former, and interaction of the oxygen of TiO2 with BiVO4 and vice versa at the interface towards forced heterojunctions.
  • Pooja Deshpande and Bhagavatula L. V. Prasad*, Alloying with Mn Enhances the Activity and Durability of the CoPt Catalyst toward the Methanol Oxidation Reaction, ACS appliad materials and interfaces., , (2023), DOI:https://doi.org/10.1021/acsami.3c01140.
  • Jayesh R. Shimpi, Rinto Thomas, Santosh Kumar Meena And * and Bhagavatula L. V. Prasad*, Influence of van der Waals Interactions between the Alkyl Chains of Surface Ligands on the Size and Size Distribution of Nanocrystals Prepared by the Digestive Ripening Process, ACS Langmuir., , (2023), DOI:https://doi.org/10.1021/acs.langmuir.3c02316.
  • Bhattacharjee, Kaustav & Prasad, B L. V.. Surface functionalization of inorganic nanoparticles with ligands: a necessary step for their utility. Chemical Society reviews : , 2023, , (2023).
  • Pillai M And Das A And Jha SK, Electrostatic modulation of intramolecular and intermolecular interactions during the formation of an amyloid-like assembly, Biochemistry., 62, 1890 - 1905 (2023), DOI:10.1021/acs.biochem.3c00014.
  • Meenakshi D. Pawar, M. Thripuranthaka, Apurva Patrike, Ashvini B. Deshmukh, Vikash Chaturvedi, Arun Krishnan, Rajkiran Shivade And Manjusha V. Shelke*, Ti3C2Tx–Nb2Mo3O14 Composite as Novel Anode to Realize High Power Density Combined with High Stability in a Hybrid Lithium-Ion Capacitor, Energy Technology., , (2023), DOI:https://doi.org/10.1002/ente.202300298.
  • B. V. Bhaskara Rao*, Pravin K Dwivedi, Durga Prasad Pabba, Radhamanohar Aepuru, Umesh T Nakate, Rodrigo Espinoza-González* And Manjusha V. Shelke*, Evaluation of Fe3O4 Incorporated Functionalized Carbon Nanotube Self-Standing Buckypaper as Electrodes for Solid-State Symmetric Supercapacitor, Journal of Energy Storage., accepted, (2023).
 
 


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