Publications

Research Group Publications

 
 
  • 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., , (2024), DOI:Just accepted.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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, ACS Applied Energy Materials (Full Paper)., 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 an upcoming issue of ACS Applied Energy Materials.
  • 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., Just Accepted Manuscript, (2024), DOI:10.1002/adsu.202400012.
  • 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.
  • 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, xxxx - xxxx (2024), DOI:10.1021/acsaem.3c02610.
  • 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., Just Accepted Manuscript, (2024), DOI:10.1039/D3TA05797F.
  • Vijayakrishnan Jeyavani, Manoj Shanmugasundaram And and Shatabdi Porel Mukherjee*, Size-Controlled Metal Ferrites (M2+Fe2O4) Nanocrystals for Oxygen Evolution Reaction: Effect of M2+ (M2+ = Mn, Co, Ni, and Zn) on Electrocatalytic Properties, ACS Applied Nano Materials (under rivision)., , (2024).
  • Prachi Kour, Neha Dambhare, Arup Kumar Rath And and Shatabdi Porel Mukherjee*, Lead-Free Low Dimensional (Tetraalkylammonium)x(Mn/Cu)Bry Hybrid Organic-Inorganic Perovskites for Visual Fluorometric Pb2+ Ion Detection, ACS Applied Optical Materials (Full paper, under revision)., , (2024).
  • 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.
  • Bandhana Devi And Sreekumar Kurungot , Conductive Metal-Organic Frameworks for Zinc-Air Battery Application: Design Principles, Recent Trends and Prospects, J. Mater. Chem. A., Just Accepted Manuscript, (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
  • 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.
  • 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., manuscript accepted, xxxx - xxxx (2023), DOI:DOI: 10.1111/php.13907.
  • 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.
  • 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.
  • 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).
  • Baruah Diksha, Thakur Ashutosh, Roy Esha, Roy Kallol, Basak Sumanjita, Neog Dipankar, Bora Himangsu, Konwar Rituraj, Chaturvedi Vikash, Shelke Manjusha And Das Manash, Atomically Dispersed Manganese on Graphene Nanosheets as Biocompatible Nanozyme for Glutathione Detection in Liver Tissue Lysate using Microfluidic Paper Based Analytical Devices, ACS Applied Materials & Interfaces., accepted, (2023).
  • 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., Just Accepted Manuscript, (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 .
  • 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., Just Accepted Manuscript, (2023), DOI:10.1039/D3NJ02510A.
  • Nawghare I S, Singh A K, Maibam A, Deshmukh S S, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Halogen Functionalized D-A-D Type Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells, Materials Advances., 4, 3270 - 3284 (2023), DOI:DOI: 10.1039/D3MA00277B.
  • Sagar Jagtap, Ajay Kumar, Bhoopesh Mahale, Jyotsana Dixit, Ashok E. Kalange, Rajesh Kanawade And Shashikala Gangal & Pandit Vidyasagar , Response of cardiac pulse parameters in humans at various inclinations via 360° rotating platform for simulated microgravity perspective, npj Microgravity., 9, 54 (2023), DOI:https://doi.org/10.1038/s41526-023-00301-3.
  • Neha, H. K. Sardana, N. Dahiya, N. Dogra, R. Kanawade And Y. P. Sharma & S. Kumar , Automated myocardial infarction and angina detection using second derivative of photoplethysmography, Physical and Engineering Sciences in Medicine., , 1 - 11 (2023), DOI:https://doi.org/10.1007/s13246-023-01293-w.
  • 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., Just Accepted Manuscript, (2023), DOI:10.1002/adsu.202300141.
  • Singh A, Singh A K, Dixit R, Vanka K, Krishnamoorthy K And Nithyanandhan J, Visible-Light Active Unsymmetrical Squaraine Dyes with 1 V of Open-Circuit Voltage For Dye-sensitized Solar Cell, ChemPhotoChem., 7, e202200328 (2023), DOI:10.1002/cptc.202200328.
  • Singh A K, Sudhkar V, Bisht R, Javaregowda B H, Krishnamoorthy K And Nithyanandhan J, Modular TiO2-Squaraine Dyes/Electrolyte Interface for the Dye-Sensitized Solar Cells with Cobalt Electrolyte, ChemPhotoChem., 7, e202200171 (2023), DOI:10.1002/cptc.202200171.
  • Jadhav A P, Singh A K, Maibam A, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, D-A-D Based Unsymmetrical Thiosquaraine Dye for the Dye-Sensitized Solar Cells, Photochem. Photobiol., 99, 529 - 537 (2023), DOI:10.1111/php.13769.
  • Apurva Patrike, Indrapal Karbhal, Kundan Wasnik, Arun Torris, Ashakiran Maibam, Sailaja Krishnamurty And Manjusha V. Shelke*, High Rate, High Temperature, Dendrite Free Plating/Stripping of Li in 3-Dimensional Honeycomb Boron Carbon Nitride to Realize an Ultrastable Lithium Metal Anode, Journal of energy storage., 68, 107547 (2023).
  • Poonam Yadav, Apurva Patrike, Kundan Wasnik, Vilas Shelke And Manjusha Shelke*, Strategies and practical approaches for stable and high energy density Sodium-ion battery: a step closer to commercialization, Materials Today Sustainability., 22, 100385 (2023), DOI:https://doi.org/10.1016/j.mtsust.2023.100385.
  • 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., Just Accepted Manuscript, (2023), DOI:10.1016/j.apmt.2023.101866.
  • 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., Just Accepted Manuscript, (2023), DOI:10.1039/D3TA02320F.
  • 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., Just Accepted Manuscript, (2023), DOI:10.1021/acsami.3c03372.
  • Patni D And Jha SK, Thermodynamic modulation of folding and aggregation energy landscape by DNA binding of functional domains of TDP-43, BBA - Proteins and Proteomics., 1871, 140916 (2023), DOI:10.1016/j.bbapap.2023.140916.
  • 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., Just Accepted Manuscript, (2023), DOI:10.1002/anie.202304313.
  • Love Dashairya, Vikash Chaturvedi, Abhishek Kumar, Tandra Rani Mohanta, Manjusha Shelke And Partha Saha , A benign strategy toward mesoporous carbon coated Sb nanoparticles: A high-performance Li-ion/Na-ion batteries anode, Solid State Ionics., 396, 116243 (2023).
  • Neha, H.K. Sardana, R. Kanawade And N. Dogra , Photoplethysmograph based arrhythmia detection using morphological features, Biomedical Signal Processing and Control., 81, 104422 (2023), DOI:https://doi.org/10.1016/j.bspc.2022.104422.
  • Shivshankar Kore, Rudhi Ranjan Sahoo, Binit Santra, Archishman Sarkar, Tubai Chowdhury, Samadhan H. Deshmukh, Sulagna Hazarika, Srijan Chatterjee* And Sayan Bagchi*, Solvation structure and dynamics of a small ion in an organic electrolyte, J. Photochem. Photobiol. A., 440, 114666 (2023), DOI:https://doi.org/10.1016/j.jphotochem.2023.114666.
  • Srijan Chatterjee, Tubai Chowdhury And Sayan Bagchi*, Does variation in composition affect dynamics when approaching the eutectic composition?, J. Chem. Phys., 158, 114203 (2023), DOI:https://doi.org/10.1063/5.0139153.
  • 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., Just Accepted Manuscript, (2023), DOI:10.1039/D3SE00233K.
  • 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., Just Accepted Manuscript, (2023), DOI:10.1002/aenm.202203326.
  • 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.
  • 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.
  • Doke AA And Jha SK, Shapeshifter TDP-43: Molecular mechanism of structural polymorphism, aggregation, phase separation and their modulators, Biophys. Chem., 295, 106972 (2023).
  • Pillai M And Jha SK, Multi-step molecular mechanism of amyloid-like aggregation of nucleic acid-binding domain of TDP-43, Proteins: Struct. Funct. Genet., 91, 649 - 664 (2023), DOI:10.1002/prot.26455.
  • Bhavana R Shivankar, Chandrodai Pratap Singh And Sailaja Krishnamurty, Chemically modified graphene sheets as potential sensors for organophosphate compounds (pesticide): A DFT study, Applied Surface Science., 619, 156745 (2023), DOI:https://doi.org/10.1016/j.apsusc.2023.156745.
  • Pragnya Paramita Samal, Chandrodai Pratap Singh And Sailaja Krishnamurty, Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations, Applied Surface Science., 614, 156066 (2023), DOI:https://doi.org/10.1016/j.apsusc.2022.156066.
  • Ashakiran Maibam, Sailaja Krishnamurty And Ravichandar Babarao, Electrocatalytic nitrogen reduction on defective graphene modulated from single atom catalyst to aluminium clusters, Applied Surface Science., , 157024 (2023), DOI:https://doi.org/10.1016/j.apsusc.2023.157024.
  • Aarti Shukla, Gautam Sharma And Sailaja Krishnamurty, Functionalized Mo2BX2 (X= H, OH, O) MBenes as a promising sensor, capturer and storage material for environmentally toxic gases: A case study of 1T and 2H phase, Applied Surface Science., , 156299 (2023), DOI:https://doi.org/10.1016/j.apsusc.2022.156299.
  • Vikash Chaturvedi, Meenakshi Pawar, M. Thripuranthaka, Rajkiran Shivade And Manjusha V. Shelke*, Novel Carbon encapsulated NiCo2S4 nanoparticles with enhanced surface mediated charge storage for superior ultracapacitor electrodes, Chemistry An Asian Journal., , e202300121 (2023), DOI:https://doi.org/10.1002/asia.202300121.
    Invited article for Wiley "CSIR Labs Special Collection" This article also appears in wiley's Hot Topic: Surfaces and Interfaces
  • Apurva Patrike, Kundan Wasnik And Manjusha Shelke*, Few layer graphene lithiophilic and sodiophilic diffusion layer on porous stainless steel as lithium and sodium metal anode, Chemistry An Asian Journal., , e202300068 (2023), DOI:https://doi.org/10.1002/asia.202300068.
    Invited article for Wiley "CSIR Labs Special Collection"
  • Indrapal Karbhal, Vikash Chaturvedi, Poonam Yadav, Apurva Patrike And Manjusha V. Shelke*, Template Directed Synthesis of Boron Carbon Nitride Nanotubes (BCN-NTs) and Their Evaluation for Energy Storage Properties, Advanced Materials Interfaces., 10, 2201560 (2023).
    This article features in "Hot Topic: Batteries and Supercapacitors" https://chemistry-europe.onlinelibrary.wiley.com/doi/toc/10.1002/(ISSN)2566-6223.hottopic-batteries
  • Poonam Yadav, Vilas Shelke, Apurva Patrike And Manjusha Shelke*, Sodium Based Batteries: Development, Commercialization Journey and New Emerging Chemistries, Oxford Open Materials Science., 3, itac019 (2023).
    Invited Review Article
  • B P Shivamurthy, G P Nayaka* And G Santhosh, Performance Analysis of Regenerated rGO Electrodes from Spent Li-ion Battery Anodes for Secondary Energy Device Applications, Energy and fuels., , (2023), DOI:https://doi.org/10.1021/acs.energyfuels.2c03888 (I. F. 4.6).
  • Shivshankar Kore, Samadhan H. Deshmukh, Sushil S Sakpal, Srijan Chatterjee, Atanu Das* And Sayan 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.
  • Niwesh Ojha, Kavita Thakkar, Abhinav Bajpai, Kavita Joshi And Sushant Kumar, Photoinduced CO2 and N2 Reductions on Plasmonically Enabled Gallium Oxide, Journal of Colloid and Interface Science., 629, 654 - 666 (2023), DOI:https://doi.org/10.1016/j.jcis.2022.09.097.
    Ag-containing ZnO/?-Ga2O3 semiconductor, which exhibit reduced bandgap, increased light absorption, and hydrophilicity, have been found to be useful for photocatalytic CO2 reduction and N2 fixation by water. The charge-separation is facilitated by the new interfaces and inherent vacancies. The Ag@GaZn demonstrated the highest photocurrent response, about 20- and 2.27-folds that of the Ga and GaZn samples, respectively. CO, CH4, and H2 formed as products for photo-reduction of CO2. Ag@GaZn catalyst exhibited the highest AQY of 0.121% at 400nm (31.2W/m2). Also, Ag@GaZn generated 740 of NH4+ ions, which was about 18-folds higher than Ga sample. In situ DRIFTS for isotopic-labelled 13CO2 and 15N2 reaffirmed the photo-activity of as-synthesized catalysts. Density functional theory provided insight into the relative affinity of different planes of heterostructures towards H2O, CO2 and N2 molecules. The structure-photoactivity rationale behind the intriguing Ag@GaZn sample offers a fundamental insight into the role of plasmonic Ag and design principle of heterostructure with improved photoactivity and stability.
  • Manish Kumar Mishra, Volodymyr Smetana, Ethan Hiti, Hannah, Wineinger, Fengrui Qu, Anja-Verena Mudring And Robin D. Rogers, CO2 capture from ambient air via crystallization with tetraalkylammonium hydroxides, Dalton Trans., 51, 17724 - 17732 (2022).
  • Ragaverthini Chinnasamy, Bhushan Munjal, Raj Suryanarayanan, Abdul Malik P. Peedikakkal, Manish Kumar Mishra* And and Soumyajit Ghosh*, Pressure and Temperature Induced Dual Responsive Molecular Crystals: Effect of Polymorphism, Cryst. Growth Des., 22, 615 - 624 (2022).
  • Pratik P. Upadhyaya, Manish Kumar Mishra, Upadrasta Ramamurty And and Andrew. D. Bond, Mechanical anisotropy and tabletability of famotidine polymorphs, CrystEngComm., 24, 1795 - 1802 (2022).
  • V. Tammara And A Das, Governing dynamics and preferential binding of the AXH domain influence the aggregation pathway of Ataxin-1, Proteins: Structure, Function, and Bioinformatics., 1, 1 - 15 (2022), DOI:https://doi.org/10.1002/prot.26436.
  • H Bhagavatula, A Sarkar, B Santra And A Das, Scan-Find-Scan-Model: Discrete Site-Targeted Suppressor Design Strategy for Amyloid-beta, ACS Chemical Neuroscience., 13, 2191 - 2208 (2022), DOI:https://doi.org/10.1021/acschemneuro.2c00272.
  • Thirumalaiswamy Raja, Shatabdi Porel Mukherjee, Marimuthu Prabhu And Yogita Manikroa Shikre, A SINGLE STEP OXIDATION OF ALKANE OR ALKENE, Patent office US, Patent Granted number 11479523, Granted date 2022/10/25., Application number 16/491713, complete filing date 09-06-2021, (2022).
    The present invention disclosed a single step process for the conversion of cyclohexane to adipic acid by using manganese oxide, tungsten oxide or Mn—WOx nano structure having improved yield and selectivity.
  • SHATABDI POREL MUKHERJEE;PRACHI PRASAD KOUR, CsPBr3/Cs4PbBr6 PEROVSKITE: COF NANOCOMPOSITES FOR VISIBLE-LIGHT-DRIVEN PHOTOCATALYTIC APPLICATIONS, Patent office IN, Patent number #(Complete application filed), Application number 202211009056 dated 02-18-2022., , (2022).
  • Jayesh R Shimpi & Bhagavatula L.V. Prasad. Ligands as “Matchmakers”: Alloying from a Physical Mixture of Metal Nanoparticle Dispersions by Digestive Ripening. Langmuir : , 2022, , (2022).
  • Singh A K And Nithyanandhan J, Indoline-Based Donor-pi-Acceptor Visible-Light Responsive Organic Dyes for Dye-sensitized Solar Cells: Co-Sensitization with Squaraine Dye for Panchromatic IPCE Response, ACS Appl. Energy Mater., 5, 1858 - 1868 (2022), DOI:10.1021/acsaem.1c03343.
  • Ajay Kumar, Kalaivani Chellappan, Aulia Nasution, Dnyandeo Pawar, Manoj Kumar Patel And Rajesh Kanawade, Diffuse reflectance-based spectroscopic technique for real-time estimation of localized blood oxygenation parameters from human fingertips: a preliminary study, Sensors & Diagnostics., 1, 1236 - 1242 (2022), DOI:https://doi.org/10.1039/D2SD00126H.
  • Varchaswal Kashyap, Ajmal Pandikassala, Gourav Singla, Tuhin Suvra Khan*, M. Ali Haider, C. P. Vinod* And Sreekumar Kurungot*, Unravelling the Faradaic Electrochemical Efficiencies over Fe/Co Spinel Metal Oxides using Surface Spectroscopy and Microscopy Techniques, Nanoscale., 14, 15928 - 15941 (2022), DOI:10.1039/D2NR04170G.
  • Maria Kurian, Meena Ghosh, Vidyanand Vijayakumar, Priyanka Pandinhare Puthiyaveetil, Arun Torris And Sreekumar Kurungot, Influence of Ice Templating on Oxygen Reduction Catalytic Activity of Metal-Free Heteroatom-Doped Mesoporous Carbon Derived from Polypyrrole for Zinc–Air Batteries, Energy Technology., 10 (12), 2200840 (2022), DOI:10.1002/ente.202200840.
  • Ajmal Pandikassala, Pranav K. Gangadharan, Radhika Nittoor Veedu And Sreekumar Kurungot, Polydopamine-Derived Iron-Doped Hollow Carbon Nanorods as an Efficient Bifunctional Electrocatalyst for Simultaneous Generation of Hydrogen and Electricity, Energy & Fuels., 36, 18, 11245 - 11260 (2022), DOI:10.1021/acs.energyfuels.2c01659.
  • Bandhana Devi, Rik Rani Koner And Sreekumar Kurungot, Recent advances in the metal-organic framework-based electrocatalysts for trifunctional electrocatalysis, Dalton Transactions., 51, 13573 - 13590 (2022), DOI:10.1039/D2DT01981G.
  • Narugopal Manna, Santosh K. Singh, Maria Kurian, Arun Torris And Sreekumar Kurungot, Air–Cathode Interface-Engineered Electrocatalyst for Solid-State Rechargeable Zinc–Air Batteries, ACS Applied Energy Materials., 5, 7, 8756 - 8768 (2022), DOI:10.1021/acsaem.2c01266.
  • Swati Dilwale, Meena Ghosh, Vidyanand Vijayakumar And Sreekumar Kurungot , Electrodeposited Layered Sodium Vanadyl Phosphate (NaxVOPO4nH2O) as Cathode Material for Aqueous Rechargeable Zinc Metal Batteries, ACS Energy & Fuels., 36, 12, 6520 - 6531 (2022), DOI:10.1021/acs.energyfuels.2c00831.
  • Meena Ghosh*, Sabine Szunerits, Ning Cao, Sreekumar Kurungot* And Rabah Boukherroub*, Single-Step Synthesis of Exfoliated Ti3C2Tx MXene through NaBF4/HCl Etching as Electrode Material for Asymmetric Supercapacitor, ChemistrySelect., 7(19), e202201166 (2022), DOI:10.1002/slct.202201166.
  • Nagaraju Shilpa, Ajmal Pandikassala, Perayil Krishnaraj, Priyanka S. Walko, R. Nandini Devi And Sreekumar Kurungot, Co–Ni Layered Double Hydroxide for the Electrocatalytic Oxidation of Organic Molecules: An Approach to Lowering the Overall Cell Voltage for the Water Splitting Process, ACS Appl. Mater. Interfaces., 14 (14), 16222 - 16232 (2022), DOI:10.1021/acsami.2c00982.
  • Geeta Kharabe , Narugopal Manna, Ayasha Nadeema, Santosh K Singh, Shweta Mehta, Aathira Nair, Kavita Joshi* And Sreekumar Kurungot* , Pseudo-Boehmite AlOOH supported NGr Composite-Based Air Electrode for Mechanically Rechargeable Zn-Air Battery Applications, Journal of Materials Chemistry A., 10, 10014 - 10025 (2022), DOI:10.1039/D2TA00546H.
  • Jyoti Shukla, Rajith Illathvalappil, Sharvan Kumar, Sonam Chorol, Ajmal Pandikassala, Sreekumar Kurungot And Pritam Mukhopadhyay, Synthesis of a Highly Electron-Deficient, Water-Stable, Large Ionic Box: Multielectron Accumulation and Proton Conductivity, Org. Lett., 24, 3038 - 3042 (2022), DOI:10.1021/acs.orglett.2c00993.
  • Titas Pramanik, Ashish Anand, Ajmal Pandikassala, Rajith Illathvalappil, Sreekumar Kurungot And Tayur N. Guru Row, Enhanced proton conductivity in amino acid based self-assembled non-porous hydrogen-bonded organic frameworks, Chemical Communications., 58, 5972 - 5975 (2022), DOI:10.1039/D2CC00948J.
  • Shibin Thundiyil, Ajmal Pandikassala, Sreekumar Kurungot And R. Nandini Devi, Tuning of oxygen reduction pathways through structural variation in transition metal-doped Ba2In2O5, ChemElectroChem., 9 (2), e202101163 (2022), DOI:10.1002/celc.202101163R1.
  • Nikhil S. Samudre, Chandrodai Pratap Singh And Sailaja Krishnamurty, Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations, Molecular Simulation., , 1 - 6 (2022), DOI:https://doi.org/10.1080/08927022.2022.2153151.
  • Ashakiran Maibam, Babarao Ravichande And Sailaja Krishnamurty, Doped 2D VX2 (X= S, Se, Te) monolayers as electrocatalysts for ammonia production: A DFT based study, Applied Surface Science., 602, 154401 - 154405 (2022), DOI:https://doi.org/10.1016/j.apsusc.2022.154401.
  • Chandrodai Pratap Singh And Sailaja Krishnamurty, Synergetic storage of ammonia over Al quantum dots embedded graphene sheets: A first principles perspective, International Journal of Hydrogen Energy., 47, 36873 - 36885 (2022), DOI:https://doi.org/10.1016/j.ijhydene.2022.08.268.
  • Poonam Yadav, Golu Parte, Wahid Malik, Ylias M. Sabri, Lathe A. Jones And Manjusha V. Shelke*, Sustainable composite of SnFe2O4 conversion alloying anode for lithium-ion storage, Sustainable Energy & Fuels., 6, 3806 - 3817 (2022).
  • Ashvini B. Deshmukh†, Madan R. Biradar†, Meenakshi D. Pawar, Sidhanath V. Bhosale* And Manjusha V. Shelke*, Flexible ultracapacitor device fabricated with an organic electrode material- naphthalene diimide nitrile/reduced graphene oxide, Journal of Energy Storage., 56, 106036 (2022).
  • Bogalera Papaiah Shivamurthy, Marulasiddappa Thripuranthaka, Manjusha V. Shelke And Girish Praveen Nayaka*, Formation of the Secondary Phase Domain by Multi-Cation Substitution for the Superior Electrochemical Performance of Spinel Cathodes for High-Voltage Li-Ion Batteries, ACS Appl. Energy Mater., 5, 15345 - 15355 (2022).
  • Kundan Wasnik, Meenakshi Pawar, Leya Rose Raphael, Abhilash Pullanchiyodan, Manjusha Shelke* And Prasanth Raghavan*, MXenes: Advances in the Synthesis and Application in Supercapacitors and Batteries, Journal of Materials Research., 37, 3865 - 388 (2022).
  • Prasanth Raghavan, Jou-Hyeon Ahn And Manjusha Shelke , The role of 2D material families in energy harvesting: An editorial overview, Journal of Materials Research., 37, 3857 - 3864 (2022).
    Editorial
  • Vijayakrishnan Jeyavani and Shatabdi Porel Mukherjee*, Crystal Phase and Morphology-controlled Synthesis of Tungsten Oxide Nanostructures for Remarkably Ultrafast Adsorption and Separation of Organic Dyes, Inorganic Chemistry (full paper)., 61, 18119 - 18134 (2022), DOI:10.1021/acs.inorgchem.2c02715.
    IF 5.436 (2021), Simple inorganic routes for the synthesis of WO3 nanostructures with variable crystal phases, WO3·(H2O)0.5 and (NH4)0.33WO3, and their self-assembled structures as nanoplates and nanospheres, respectively, were reported. The morphologies and formation of nanoplates and nanospheres were controlled by changing the solvent amount (H2O/n-propanol) in the solvothermal reactions without any stabilizing agent or surfactant. The adsorption properties of the WO3 nanostructures were studied, and it was found that nanospheres show remarkably higher and ultrafast adsorption of methylene blue (MB) in comparison to nanoplates and commercial WO3. The adsorption isotherms, kinetics, mechanism, and reusability of (NH4)0.33WO3 nanospheres were systematically studied. The nanospheres exhibited an exceptionally high adsorption rate K2 of 17.24 g·mg–1·min–1 and the maximum adsorption capacity of 116 mg·g–1 for MB. The adsorption cycle of nanospheres was examined, and the removal efficiency of MB remained at ?98–99% even after three regeneration cycles. In addition, (NH4)0.33WO3 nanospheres exhibited excellent selective adsorption performance toward several cationic dyes, including MB, malachite green (MG), safranin O (SO), crystal violet (CV), and separate MO, a negatively charged dye, with a separation efficiency of 99.93 and 77.31% from binary and pentanary dye mixture solutions, respectively, at neutral pH.
  • Supriya Hanmant Gaikwad and Shatabdi Porel Mukherjee*, Synthesis of 2D MoO3-x/N-doped-Carbon Nanocomposite via in situ Carbonization of Layered (NH4)Mo3O9-(NH4)2Mo4O13-Organic Hybrid Nanomaterials for Exceptionally Efficient Adsorption and Separation of Organic Dye, Environmental Science: Nano, Advance Article., 9, 4508 - 4523 (2022), DOI:https://doi.org/10.1039/D2EN00668E.
    IF: 9.473 MoO3-x/N-doped-carbon (MoO3-x/N-C) nanocomposites with nanobelt structures were prepared by the in situ carbonization of the (NH4)Mo3O9–(NH4)2Mo4O13/oleylamine–oleic acid hybrids, and were designed using a two-step tailored nanoemulsion method followed by a solvothermal process. The MoO3?x/N-C nanocomposites possess high stability in a wide pH range of 1–11. In addition to the formation mechanism, detailed studies on adsorption properties, including adsorption isotherms, kinetics, mechanism, and reusability of the MoO3-x/N-C nanocomposites were systematically studied. The effects of various parameters on the adsorption characteristics, such as adsorbate concentration, contact time, pH, and temperature, were also evaluated. The detailed investigation of the kinetics and adsorption mechanism of MB from an aqueous solution showed that the adsorption process follows a pseudo-second-order kinetics and intraparticle diffusion model. The adsorption isotherm study demonstrated that the Langmuir isotherm model could illustrate the experimental data with a maximum adsorption capacity value of ?1360 mg g-1, which turns out to be the highest among the previously reported adsorbents based on MoO3 nanomaterials, and is attributed to multiple adsorption mechanisms including electrostatic, pi-pi stacking, and H-bonding interactions between the MB dye and the MoO3-x/N-C nanocomposites. Thermodynamic analysis suggested that MB adsorption onto the MoO3-x/N-C nanocomposites was spontaneous and endothermic. Additionally, the adsorption and desorption cycles were examined for 100 ppm aqueous MB solution, where the removal efficiency by the MoO3-x/N-C nanocomposites remained at ~99% even after four regeneration cycles. Furthermore, the MoO3-x/N-C nanocomposites could selectively adsorb MB from a binary solution mixture containing two times higher concentrations of an anionic dye, methyl orange (MO), and the separation efficiency obtained was ~99% at neutral pH. More significantly, the MoO3-x/N-C nanocomposites could successfully and simultaneously adsorb several cationic dyes, including MB,malachite green (MG), crystal violet (CV), safranin O (SO), and separate an anionic dye, MO, from quaternary and pentanary dye mixture solutions with a separation efficiency of ~75% and 62%, respectively, at neutral pH. To the best of our knowledge, the effective separation of a single component by molybdenum oxide-based nanomaterials via a simple batch separation technique from a four/five-component mixed interfering analyte, close to a real matrix system, in an aqueous medium at neutral pH has not been reported so far. Therefore, the MoO3-x-based nanocomposite could be a new promising material for application in dye wastewater treatment.
  • K. Asokan, † M. K. Patil, † S. P. Mukherjee, * S. B. Sukumaran And * T. Nandakumar. (†Authors contributed equally), Scalable Mechanochemical Synthesis of Beta-Ketoenamine-linked Covalent Organic Frameworks for Methane Storage, Chemistry - An Asian Journal, VIP., 17, e202201012 - e202201012 (2022), DOI:https://doi.org/10.1002/asia.202201012.
    IF : 4.568; In the current scenario of increased pollution and releasing toxic gases by burning petroleum products, switching to natural gas is more promising for reducing CO2 emissions and air pollutants. Hence, research on Liquefied Natural Gas and Compressed Natural Gas is gaining more value. However, natural gas primarily consists of CH4, which has less energy density than conventional fuels. Interestingly, since the C?H ratio of CH4 gas is 1?:?4, it is easily combustible, gives less carbon footprint, and reduces unburnt hydrocarbon pollution. Hence, research on storing and transporting CH4 has utmost importance, and porous materials are one of the suitable candidates for storing CH4. Herein we report the scalable synthesis of highly porous and crystalline covalent organic frameworks for storing CH4 at room temperature and pressure. Two COFs, namely, Tp-Azo and Tp-Azo-BD(Me)2, synthesized in 1?kg at ?45?g batch scale using a Planetary mixer, displayed a maximum BET surface area of around 3345?m2/g, and 2342?m2/g and CH4 storage of 174.10?cc/cc and 151?cc/cc, respectively. A comparison of the CH4 sorption of Tp-Azo and Tp-Azo-BD(Me)2 COFs synthesized in different batches has a variation of only ±5?cc/cc and shows the consistency in bulk scale synthesis of COFs. The cyclic equilibrium CH4 adsorption studies showed the COFs are stable with consistent CH4 adsorption and desorption cycles. The present study is a step towards the scalable mechanochemical synthesis of COFs for gas storage applications.
  • Singh A K, Kavungathodi M F M, Mozer A J, Krishnamoorthy K And Nithyanandhan J, Solvent Dependent Functional Aggregates of Unsymmetrical Squaraine Dyes on TiO2 Surface for Dye-Sensitized Solar Cells, Langmuir., 38, 14808 - 14818 (2022), DOI:10.1021/acs.langmuir.2c02469.
  • Ashvini Deshmukh, M Thripuranthaka, Vikash Chaturvedi, Anoushka K Das, Vilas Shelke And Manjusha V Shelke*, A review on recent advancements in solid state lithium–sulfur batteries: fundamentals, challenges, and perspectives, Progress in Energy., 4, 042001 (2022).
    Invited Review
  • Tapas Haldar, Srijan Chatterjee, Md Nirshad Alam, Pradip Maity And Sayan Bagchi, Blue Fluorescence of Cyano-tryptophan Predicts Local Electrostatics and Hydrogen Bonding in Biomolecules, J. Phys. Chem. B., 126, 10732 - 10740 (2022), DOI:https://doi.org/10.1021/acs.jpcb.2c05848.
  • Acharya N And Jha SK, Dry molten globule-like intermediates in protein folding, function and disease, J. Phys. Chem. B., 126, 8614 - 8622 (2022).
  • Dinesh Patil, M.B.Sridhara, J.Manjanna, G.P.Nayaka And S.Sabale, Synthesis of ?-Fe2O3 nanoparticles from soft magnetic FeSiAl alloy cores of spent printed circuit boards and their application in visible-light-driven degradation of methylene blue dye, Ceramics International., 48, 35848 - 35859 (2022), DOI:https://doi.org/10.1016/j.ceramint.2022.08.103. [I. F. 5.5].
  • Srijan Chatterjee, Samadhan Deshmukh And Sayan Bagchi, Does Viscosity Drive the Dynamics in an Alcohol-Based Deep Eutectic Solvent?, J. Phys. Chem. B., 126, 8331 - 8337 (2022), DOI:https://doi.org/10.1021/acs.jpcb.2c06521.
  • Avdhoot Datar, Harshad Paithankar, Pranab Deb, Jeetender Chugh, Sayan Bagchi, Arnab Mukherjee And Anirban Hazra, Water-Controlled Keto–Enol Tautomerization of a Prebiotic Nucleobase, J. Phys. Chem. B., 126, 5735 - 5743 (2022), DOI:https://doi.org/10.1021/acs.jpcb.2c02507.
  • Suranjana Chakrabarty, Samadhan Deshmukh, Anajn Barman, Sayan Bagchi And Anup Ghosh, On–Off Infrared Absorption of the SO Vibrational Probe of Dimethyl Sulfoxide, J. Phys. Chem. B., 126, 4501 - 4508 (2022), DOI:https://doi.org/10.1021/acs.jpcb.1c10558.
  • Siddharth Ghule, Soumya Ranjan Dash, Sayan Bagchi, Kavita Joshi And Kumar Vanka, Predicting the Redox Potentials of Phenazine Derivatives Using DFT-Assisted Machine Learning, ACS Omega., 7, 11742 - 11755 (2022), DOI:https://doi.org/10.1021/acsomega.1c06856.
  • B. P. Shivamurthy, M. Thripuranthaka, Manjusha V. Shelke And and G P Nayaka*, Formation of the Secondary Phase Domain by Multi-Cation Substitution for the Superior Electrochemical Performance of Spinel Cathodes for High-Voltage Li-Ion Batteries, ACS Applied Energy Materials., , (2022), DOI:https://doi.org/10.1021/acsaem.2c02667. [I. F. 6.9].
  • Naeemakhtar Momin, J. Manjanna, Satoru Kobayashi, T. Aruna And Senthil Kumarc and G. P. Nayaka, Synthesis and ionic conductivity of calcium-doped ceria relevant to solid oxide fuel cell applications, Materials Advances., , (2022), DOI:DOI: 10.1039/d2ma00868h.
  • N V Dambhare, A Sharma, C Mahajan And Arup K Rath*, Thiocyanate and Thiol Functionalized p-Doped Quantum Dot Colloids for the Development of Bulk Homojunction Solar Cells, Energy Technol., 10, 2200455 (2022).
  • J Bera, A Betal, A Sharma, Arup K. Rath And S Sahu, Colloidal MoS2 quantum dots for high-performance low power resistive memory devices with excellent temperature stability, Appl. Phys. Lett., 120, 253502 (2022).
  • J Bera, A Betal, A Sharma, U Shankar, Arup K. Rath And S Sahu, CdSe Quantum Dot-Based Nanocomposites for Ultralow-Power Memristors, ACS Appl. Nano Mater., 5, 8502 - 8510 (2022).
  • A Betal, J Bera, A Sharma, Arup K. Rath And S Sahu, Composition and Surface Morphology Invariant High On–Off Ratio from an Organic Memristor, ACS Appl. Electron. Mater., 5, 1109 - 1116 (2022).
  • Doke AA And Jha SK, Effect of in-vitro solvation condition on inter and intra-molecular assembly of full-length TDP-43, J. Phys. Chem. B., 126, 4799 - 4813 (2022).
  • Geeta Pandurang Kharabe, Narugopal Manna, Ayasha Nadeema, Santosh K Singh, Shweta Mehta, Aathira Nair, Kavita Joshi And Sreekumar Kurungot, A pseudo-boehmite AlOOH supported NGr composite-based air electrode for mechanically rechargeable Zn-air battery applications, Journal of Materials Chemistry A., 10, 10014 - 10025 (2022), DOI:https://doi.org/10.1039/D2TA00546H.
    Both mechanically and electrically rechargeable zinc-air batteries (ZABs) have received much interest due to their high energy density and suitability for mobile and stationary applications. However, their commercialization has been impeded by the lack of robust, low-cost and environmentally benign catalyst materials that can be easily scaled up. In this context, the present work introduces a new type of transition metal-free catalytic material (AlOOH/NGr) by anchoring the pseudo-boehmite phase of aluminium oxyhydroxide (AlOOH) nanosheets over nitrogen-doped graphene (NGr) via a single-step and straightforward hydrothermal process. Furthermore, density functional theory (DFT) based computation demonstrates that the nucleation of AlOOH starts from the N-sites and points towards the strong surface interaction between AlOOH and NGr via doped nitrogen. AlOOH/NGr consisting of thin layered pseudo-boehmite sheets uniformly distributed over NGr has displayed an oxygen reduction reaction onset potential of 0.83 V and a half-wave potential of 0.72 V, along with good catalytic durability in alkaline medium. With this, AlOOH/NGr, when used as an air electrode for fabricating a primary Zn-air battery, the system has exhibited an open circuit voltage of ?1.27 V with a flat discharge profile at a current rate of 10 mA cm?2. The fabricated system delivered a specific capacity of ?720 mA h g?1 and a high power density of 204 mW cm?2 and is comparable to the counterpart system based on the state-of-the-art Pt/C (20 wt% Pt) cathode. Additionally, the homemade battery was able to maintain its performance after 4 times of mechanical recharging of the battery, which lasted for more than 35 h at a discharge current density of 10 mA cm?2. Thus, we have uncovered the potential of an earth-abundant metal-based catalytic system for fabricating and demonstrating a robust mechanically rechargeable zinc-air battery.
  • Siddharth Ghule, Soumya Ranjan Dash, Sayan Bagchi, Kavita Joshi And Kumar Vanka, Predicting the Redox Potentials of Phenazine Derivatives Using DFT-Assisted Machine Learning, ACS omega., 7, 11742 - 11755 (2022), DOI:https://doi.org/10.1021/acsomega.1c06856.
    This study investigates four machine-learning (ML) models to predict the redox potentials of phenazine derivatives in dimethoxyethane using density functional theory (DFT). A small data set of 151 phenazine derivatives having only one type of functional group per molecule (20 unique groups) was used for the training. Prediction accuracy was improved by a combined strategy of feature selection and hyperparameter optimization, using the external validation set. Models were evaluated on the external test set containing new functional groups and diverse molecular structures. High prediction accuracies of R2 > 0.74 were obtained on the external test set. Despite being trained on the molecules with a single type of functional group, models were able to predict the redox potentials of derivatives containing multiple and different types of functional groups with good accuracies (R2 > 0.7). This type of performance for predicting redox potential from such a small and simple data set of phenazine derivatives has never been reported before. Redox flow batteries (RFBs) are emerging as promising candidates for energy storage systems. However, new green and efficient materials are required for their widespread usage. We believe that the hybrid DFT-ML approach demonstrated in this report would help in accelerating the virtual screening of phenazine derivatives, thus saving computational and experimental costs. Using this approach, we have identified promising phenazine derivatives for green energy storage systems such as RFBs.
  • Kavita Joshi And Shweta Mehta, From molecular adsorption to decomposition of methanol on various ZnO facets: A periodic DFT study, Applied Surface Science., 602, 154150 (2022), DOI:https://doi.org/10.1016/j.apsusc.2022.154150.
    Methanol is an interesting and important molecule to study because of its potential to replace existing fuels. It is also a prominent hydrogen source which can be used to generate hydrogen in-situ. ZnO is widely used as catalyst in synthesis of methanol from CO2 at industrial scale. In this work, we demonstrate that the same catalyst could be used for MeOH decomposition. We have investigated interaction of methanol with various flat and stepped facets of ZnO by employing Density Functional Theory (DFT). Two flat [(100) and (110)] and two stepped [(103) and (112)] facets are studied in detail for methanol adsorption. Chemisorption of MeOH with varying strength is common to all four facets. Most importantly spontaneous dissociation of O-H bond of methanol is observed on all facets except (110). Our DFT calculations reveal that molecular adsorption is favored on flat facets, while dissociation is favored on step facets. Also, (100) facet undergoes substantial reconstruction upon MeOH adsorption. Activation of C-H bond along with strengthening of C-O bond on ZnO facets suggest partial oxidation of methanol. With our DFT investigations, we dig deeper into the underlying electronic structure of various facets of ZnO and provide rationale for the observed facet dependent interaction of ZnO with MeOH.
  • Meema Bhati, Jignesh Dhumal And Kavita Joshi, Lowering the C-H Bond Activation Barrier of Methane Using SAC@Cu(111): A Periodic DFT Investigations, The New Journal of Chemistry., 46, 70 - 74 (2022), DOI:https://doi.org/10.1039/D1NJ04525C.
    Methane has long captured the world's spotlight for being the simplest and yet one of the most notorious hydrocarbon. Exploring its potential to be converted into value added products has raised a compelling interest. In the present work, we have studied the efficiency of Single-Atom Catalysts (SACs) for methane activation employing Density Functional Theory (DFT). The Climbing Image-Nudged Elastic Bond (CI-NEB) method is used in tandem with the Improved Dimer (ID) method to determine the minimum energy pathway for the first C-H bond dissociation of methane. Our study reported that the transition-metal doped Cu(111) surfaces enhance adsorption, activate C-H bond, and reduce activation barrier for first C-H bond cleavage of methane. The results suggest Ru/Co/Rh doped Cu(111) as promising candidates for methane activation with minimal activation barrier and less endothermic reaction. For these SACs, the calculated activation barriers for first C-H bond cleavage are 0.17 eV, 0.24 eV, and 0.26 eV respectively, which is substantially lower than 1.13 eV, the activation barrier for Cu(111).
  • Aathira Nair, Nivedita Kenge And Kavita Joshi, Role of facet in the competitive pathway of ethylene epoxidation, Surface Science., 716, 121954 (2022), DOI:https://doi.org/10.1016/j.susc.2021.121954.
    Ethylene epoxide (EtO) is used as raw material for a broad range of products from pharmaceuticals and plastics to paints and adhesives. Although the reaction of ethylene interacting with preadsorbed oxygen on Ag surface is known for decades, the underlying mechanism of EtO formation is not completely understood. Successful investigation of oxametallacycle (OMC) intermediate common to selective as well as non-selective path- ways has ensured at least 50% selectivity. The current study brings out the electronic signatures of distinct conformers of OMC stabilized on two different facets of Ag viz. (100) and (111). There are subtle differences between OMC conformers observed on these two facets with near-eclipsed on Ag(100) and near- staggered on Ag(111). A de- tailed analysis of Ag-O, C-O, C-C, and Ag-C interactions along with projected Density of States (pDOS) and projected Crystal Orbital Hamilton Population (pCOHP) imply towards ring closure on Ag(100) and hydrogen transfer on Ag(111). Finally, our un derstanding based on electronic and structural signatures are backed up by activation barriers computed through NEB calculations. Activation barrier for EtO is lower on ( 100) as compared to (111) facet. Thus, our study sheds light on how these differences between OMC affect the selectivity towards EtO.
  • Sheena Agarwal and Kavita Joshi, Looking Beyond Adsorption Energies to Understand Interactions at Surface Using Machine Learning, ChemistrySelect., , (2022), DOI:10.26434/chemrxiv.14726184.v1.
    AbstractIdentifying factors that influence interactions at the surface is still an active area of research. In this study, we present the importance of analyzing bondlength activation, while interpreting Density Functional Theory (DFT) results, as yet another crucial indicator for catalytic activity. We studied theadsorption of small molecules, such as O 2 , N 2 , CO, and CO 2 , on seven face-centered cubic (fcc) transition metal surfaces (M = Ag, Au, Cu, Ir, Rh, Pt, and Pd) and their commonly studied facets (100, 110, and 111). Through our DFT investigations, we highlight the absence of linear correlation between adsorption energies (E ads ) and bondlength activation (BL act ). Our study indicates the importance of evaluating both to develop a better understanding of adsorption at surfaces. We also developed a Machine Learning (ML) model trained on simple periodic table properties to predict both, E ads and BL act . Our ML model gives an accuracy of Mean Absolute Error (MAE) ? 0.2 eV for E ads predictions and 0.02 Å for BL act predictions. The systematic study of the ML featuresthat affect E ads and BL act further reinforces the importance of looking beyond adsorption energies to get a full picture of surface interactions with DFT
  • G.Santhosh And G.P.Nayaka, Nano Clay Reinforcement of Thermoplastics for Engineering Applications, Materials Research Foundations., 129, 108 - 128 (2022), DOI:https://doi.org/10.21741/9781644902035-5, (Book chapter).
  • Vijayakrishnan Jeyavani, Rajendra Kumar, Pattayil Alias Joy And and Shatabdi Porel Mukherjee*, MgB2/NaNO2-PVA Free-standing Polymer Composite Film as a Green Firework: A Step towards Environmental Sustainability, Bulletin of Materials Science., 45, 175 (1-9) (2022), DOI:https://doi.org/10.1007/s12034-022-02756-8.
    We have demonstrated a simple fabrication methodology of free-standing polymer composite film firework that sparkles, provides colour display and moderate sound, yet is less polluting. The polymer composite film fireworks are composed of magnesium boride (MgB2), sodium nitrite (NaNO2) and poly(vinyl alcohol) (PVA). This study also suggested that a flammable, explosive powder composition can be made of two very common inorganic precursors, mainly NaNO2 and MgB2. This is the first report demonstrating composite film fireworks with new flammable composition using metal boride as a primary precursor, which can also be used in conventional fireworks fabrication, replacing the traditional fuel, mainly gunpowder. The film fireworks were free from charcoal, sulphur, metal powder and paper. Therefore, they substantially lower the odour and COx, NOx emissions and minimize the substantial trash generated when burned. Most importantly, film firework‘s minimum ignition temperature and exothermic decomposition temperature are much higher than the ambient temperature; hence are safe to handle. IF: 1.983 (2021)
  • Indrapal Karbhal, Vikash Chaturvedi, Apurva Patrike, Poonam Yadav And Manjusha V. Shelke*, Honeycomb Boron Carbon Nitride as High-Performance Anode Material for Li-Ion Batteries, ChemNanoMat., 8, e202200056 (2022).
  • Apurva Patrike, Poonam Yadav, Vilas Shelke And Manjusha Shelke*, Research Progress and Perspective on Lithium/Sodium Metal Anode for Next-Generation Rechargeable Batteries: a Review, ChemSusChem., 15, e202200504 (2022).
  • Hasna M. Abdul Hakkeem, Aswathy Babu, Nagaraju Shilpa, Adithya A.Venugopal, A.P.Mohamed, SreekumarKurungot And Saju Pillai, Tailored synthesis of ultra-stable Au@Pd nanoflowers with enhanced catalytic properties using cellulose nanocrystals, Carbohydrate Polymers., 295, 119723 (2022), DOI:10.1016/j.carbpol.2022.119723.
  • Thripuranthaka M., Vikash Chaturvedi, Pravin Kumari Dwivedi, Arun Torris And Manjusha V Shelke*, 3D X-ray microtomography investigations on the bimodal porosity and high sulfur impregnation in 3D carbon foam for Li-S battery application, JPhys Energy., 4, 014003 (2022).
  • Pragnya Paramita Samal, Amuthan Dekshinamoorthy, Shivakami Arunachalam, Saranyan Vijayaraghavan And Sailaja Krishnamurty, Free Base Phthalocyanine Coating as A Superior Corrosion Inhibitor for Copper Surfaces: A Combined Experimental and Theoretical Study, Colloids and Surfaces A: Physicochemical and Engineering Aspects., 648, 129138 (2022), DOI:https://doi.org/10.1016/j.colsurfa.2022.129138.
  • Ashakiran Maibam, Sailaja Krishnamurty And and Manzoor Ahmad Dar, Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C, Materials Advances., 3, 592 - 598 (2022), DOI:0.1039/D1MA00953B.
  • Soumyajit Roy, Sailaja Krishnamurty And Wolfgang Schoefberger, Editorial: From “Cosmic Cooking” to Chemistry of the Future: A Collective Dialogue on Chemistry as a Tribute to Prof. Sourav Pal, Frontiers in Chemistry., , (2022), DOI:https://doi.org/10.3389/fchem.2022.908165.
  • Anjumun Rasool, Insha Anis, Mudit Dixit, Ashakiran Maibam, Afshana Hassan, Sailaja Krishnamurty And and Manzoor Ahmad Dar, Tantalum based single, double, and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation, Catal. Sci. Technol., 12, 310 - 319 (2022), DOI:10.1039/D1CY01292D.
  • Asma H. Maneri, Chandrodai Pratap Singh, Ravi Kumar, Ashakiran Maibam And and Sailaja Krishnamurty, Mapping the Finite-Temperature Behavior of Conformations to Their Potential Energy Barriers: Case Studies on Si6B and Si5B Clusters, ACS Omega., 7, 6167 - 6173 (2022), DOI:https://doi.org/10.1021/acsomega.1c06654.
  • Mitarani Sahoo, Pradeepta Babu, Chandrodai Pratap Singh, Sailaja Krishnamurty And Kulamani Parida, Facile fabrication of nano silver phosphate on B-doped g-C3N4: An excellent p-n heterojunction photocatalyst towards water oxidation and Cr (VI) reduction, Journal of Alloys and Compounds., 898, 162853 (2022), DOI:https://doi.org/10.1016/j.jallcom.2021.162853.
  • Vidyanand Vijayakumar, Meena Ghosh, Roby Soni, Bihag Anothumakkool, Sreekumar Kurungot, Martin Winter And Jijeesh Ravi Nair, The role and the necessary features of electrolytes for microsupercapacitors, Book Entitled "Microsupercapacitors" Published by Elsevier., Chapter 3, 47 - 103 (2022).
    Woodhead Publishing Series in Electronic and Optical Materials "MICROSUPERCAPACITORS" Edited by KAZUFUMI KOBASHI & KAROLINA LASZCZYK, ISBN: 978-0-08-102888-9 (print), ISBN: 978-0-08-102889-6 (online).
  • Samadhan H. Deshmukh, Srijan Chatterjee, Deborin Ghsoh And Sayan Bagchi, Ligand Dynamics TimeScales Identify the Surface–Ligand Interactions in Thiocyanate-Capped Cadmium Sulfide Nanocrystals, J. Phys. Chem. Lett., 13, 3059 - 3065 (2022), DOI:https://doi.org/10.1021/acs.jpclett.2c00493.
  • Mishra P And Jha SK, The native state conformational heterogeneity in the energy landscape of protein folding, Biophys. Chem., 283, 106761 (2022).
  • Ajay Kumar, Dnyandeo Pawar, Dattatray J Late And Rajesh Kanawade, PVA-coated miniaturized flexible fiber optic sensor for acetone detection: a prospective study for non-invasive diabetes diagnosis, Journal of Materials Science: Materials in Electronics., 33, 2509 - 2517 (2022), DOI:https://doi.org/10.1007/s10854-021-07458-1.
  • Patel Manoj Kumar, Khanchi Ankit, Chauhan Aarti, Anup Kumar, KrishnaAkkireddi Siva Rama, Anil Jangra, Kanawade Rajesh, Manivann Nadarajah And Mitchelle Geoffrey Robert, Real-time measurement of droplet size and its distribution of an air-induced air-assisted electrostatic nozzle, Journal of Electrostatics., 115, 103665 (2022).
  • Neha, H. K. Sardana, N. Dogra And R. Kanawade , Dynamic time warping based arrhythmia detection using photoplethysmography signals, Signal, Image and Video Processing., , (2022), DOI:https://doi.org/10.1007/s11760-022-02152-z.
  • Anupam Biswas, Rangarajan Bakthavatsalam, Deep K Das, Jisvin Sam, Bhupendra P Mali, Chinmoy Biswas, Narugopal Manna, Stuart A. J. Thomson, Sai Santosh Kumar Raavi, Sreekumar Kurungot, Rajesh G. Gonnade, Sudipta Dutta And Janardan Kundu , Synergistic Electronic Coupling/Cross-talk between the Isolated Metal Halide Units of Zero Dimensional Heterometallic (Sb, Mn) Halide Hybrid with Enhanced Emission, J. Mater. Chem. C., 10 (1), 360 - 370 (2022), DOI:10.1039/D1TC04704C.
  • Deborin Ghosh, Sushil S. Sakpal, Srijan Chatterjee, Samadhan H. Deshmukh, Hyejin Kwon, Yung Sam Kim And Sayan Bagchi, Association?Dissociation Dynamics of Ionic Electrolytes in Low Dielectric Medium, J. Phys. Chem. B., 126, 239 - 248 (2022), DOI:10.1021/acs.jpcb.1c08613.
  • S. Chikkamath, J. Manjanna, N. Momin, B.G. Hegde, G.P. Nayaka, Aishwarya S. Kar And B.S. Tomar, Na-montmorillonite to Fe(II)-Mt using ferrous citrate/ascorbate obtained by dissolving iron powder, Applied Clay Science., 217, 106396 (2022), DOI:https://doi.org/10.1016/j.clay.2021.106396 [I.F. 5.4].
  • Soumyajit Ghosh and Manish Kumar Mishra* , Elastic Molecular Crystals: From Serendipity to Design to Applications (Review Article), Cryst. Growth Des., 21, 2566 - 2580 (2021).
  • MSRN Kiran, Manish Kumar Mishra And and Upadrasta Ramamurty, Activation volume of the elastic-plastic transition in molecular crystals, Cryst. Growth Des., 21, 5183 - 5191 (2021).
  • Prakash Kanoo, Manish Kumar Mishra And and Arpan Hazra, Probing time dependent phase transformation in a flexible metal-organic framework with nanoindentation, Dalton Trans., 50, 11380 - 11384 (2021).
  • Kunlin Wang, Chenguang Wang, Manish Kumar Mishra, Victor G. Young And and Changquan Calvin Sun , Reversible facile single-crystal-to-single-crystal polymorphic transition accompanied by unit cell volume expansion and twinning, CrystEngComm., 23, 2648 - 2653 (2021).
  • Arun Yadav, Dileep Kumar, Manish Kumar Mishra, Deeksha, and Chandra Bhushan Tripathi And , Catalytic Enantioselective Synthesis of Aryl-Methyl Organophosphorus Compounds, J. Org. Chem., 86, 2000 - 2011 (2021).
  • Pratik P. Upadhyaya, Manish Kumar Mishra, Upadrasta Ramamurty And and Andrew. D. Bond , Structure-Property Correlations in Piracetam Polytypes, CrystEngComm., 23, 1226 - 1233 (2021).
  • Neha, H.K. Sardana, R. Kanawade And S. Tewari, Arrhythmia detection and classification using ECG and PPG techniques: a review, Physical and Engineering Sciences in Medicine., 44, 1027 - 1048 (2021).
  • A Das, Systematic Search for a Predictor for the Clinical Observables of Alzheimer’s Disease, The Journal of Physical Chemistry B., 125, 12177 - 12186 (2021), DOI:https://doi.org/10.1021/acs.jpcb.1c06725.
  • Shankar B Dalavi, Sheena Agarwal, Pooja Deshpande, Kavita Joshi* And Bhagavatula L. V. Prasad*, Disordered but Efficient: Understanding the Role of Structure and Composition of the Co–Pt Alloy on the Electrocatalytic Methanol Oxidation Reaction, J. Phys. Chem. C., , (2021), DOI:https://doi.org/10.1021/acs.jpcc.0c10165.
    A systematic investigation of the electrocatalytic Methanol Oxidation Reaction (MOR) was carried out using a model Co:Pt alloy system with different compositions and structural arrangements of the Co and Pt atoms. The structural variations with the same alloy composition included those with disordered arrangement of Co and Pt atoms in a face-centered cubic (fcc) lattice and ordered arrangements in face-centered tetragonal (fct) lattices. Our investigations clearly show that structures with disordered arrangements with Co:Pt atomic ratios near to 1:1 display better electrocatalytic efficiencies even when compared to pure Pt. These experimental findings were then rationalized by means of Density Functional Theory (DFT) calculations. Electronic level signatures in terms of charge transfer and relative shift in the peaks of the d band for surface metal atoms are proposed to be the reasons for the superior catalytic activity of a particular composition over the others. An increase in the number of inequivalent sites for methanol adsorption in disordered systems appears to result in better catalytic performance in comparison with ordered systems.
  • Baravkar, Mayur D. and Prasad, Bhagavatula L. V.. Selective electro-oxidation of phenol to 1,4-hydroquinone employing carbonaceous electrodes: surface modification is the key. New Journal of Chemistry : , 2021, , (2021).
  • Shinde, Pravin and Prasad, Bhagavatula L. V.. Amphifunctional Mesoporous Silica Nanoparticles with “Molecular Gates” for Controlled Drug Uptake and Release . Particles and Particle system characterization 2100185: 1-10, 2021, , (2021).
  • S. B Dalavi, S. Agarwal, P. Deshpande, K. Joshi, and B. L. V. Prasad*. Disordered but Efficient: Understanding the Role of Structure and Composition of Co-Pt Alloy on the Electrocatalytic Methanol Oxidation Reaction. J. Phys. Chem. C 125:7611–7624, 2021, , (2021).
  • G. Santhosh And G. P. Nayaka, Nanoparticles in Construction Industry and Their Toxicity, Springer., , 133 - 146 (2021), DOI:https://doi.org/10.1007/978-3-030-76073-1_8, (Book Chapter).
  • Prachi Kour, Mallu Chenna Reddy, * Shiv Pal, Siraj Sidhik, Tisita Das, Padmini Pandey, Shatabdi Porel Mukherjee, * Sudip Chakraborty, * Aditya D. Mohite And * and Satishchandra Ogale*, An Organic-Inorganic Perovskitoid with Zwitterion Cysteamine Linker and Its Crystal-Crystal Transformation to Ruddlesden-Popper Phase, Angew. Chem., 60, 18750 - 18760 (2021), DOI:10.1002/anie.202105918.
    IF 12.959; We demonstrate synthesis of a new low-D hybrid perovskitoid (a perovskite-like hybrid halide structure, yellow crystals, P21/n space group) using zwitterion cysteamine (2-aminoethanethiol) linker, and its remarkable molecular diffusion-controlled crystal-to-crystal transformation to Ruddlesden-Popper phase (Red crystals, Pnma space group). Our stable intermediate perovskitoid distinctly differs from all previous reports by way of a unique staggered arrangement of holes in the puckered 2D configuration with a facesharing connection between the corrugated-1D double chains. The PL intensity for the yellow phase is 5 orders higher as compared to the red phase and the corresponding average lifetime is also fairly long (143 ns). First principles DFT calculations conform very well with the experimental band gap data. We demonstrate applicability of the new perovskitoid yellow phase as an excellent active layer in a selfpowered photodetector and for selective detection of Ni2+ via On-Off-On photoluminescence (PL) based on its composite with few layer black phosphorous.
  • Supriya Hanmant Gaikwad and Shatabdi Porel Mukherjee*, 2D MoO2/N-Doped-Carbon Nanosheets as SERS Tweezer: Non-Noble Metal Reusable Substrate for Selective Organic Dye Detection, ACS Applied Nano Materials (Full paper)., 4, 11611 - 11624 (2021), DOI:https://doi.org/10.1021/acsanm.1c02151.
    IF 5.097; The design and synthesis of a highly sensitive and exceptionally selective surface-enhanced Raman scattering (SERS) substrate with an excellent reusable property are of significant interest because of its vast prospective application in actual and complicated detection environments. Here, a simple synthesis strategy was presented to fabricate crystalline two-dimensional (2D) MoO2/N-doped-carbon nanosheets with the plasmonic property. The morphology, crystal phase, and surface property of MoO2 nanomaterials (NMs) were specifically controlled under suitable reaction conditions. In addition, the plasmonic MoO2/N-doped-carbon NM exhibited a SERS maximum enhancement factor up to 1.38 × 104 with a detection limit as low as 1.0 × 10?6 M. More importantly, the as-synthesized nanocomposite shows high selectivity as a “SERS Tweezer” toward methylene blue (MB) in binary and ternary mixed interfering analyte solutions, preserving detection sensitivity toward MB for three cycles via an “elect-and-eliminate” approach. This strategy will be helpful to design other plasmonic semiconductor NMs for successful tangible applications of selective SERS sensing for trace impurity detections in real and complex environments.
  • Himan Dev Singh, Shyamapada Nandi, Debanjan Chakraborty, Kirandeep Singh, Chathakudath P. Vinod And Ramanathan Vaidhyanathan, Coordination Flexibility Aided CO2-specific Gating in an Iron Isonicotinate MOF, Chemistry-An Asian Journal., 17, e202101305 (2021), DOI:10.1002/asia.202101305.
  • Prachi Kour and Shatabdi Porel Mukherjee* , CsPbBr3/Cs4PbBr6 Perovskite@COF Nanocomposites for Visible-Light-Driven Photocatalytic Application in Water, Journal of Materials Chemistry A (JMC A)., 9, 6819 - 6826 (2021), DOI:https://doi.org/10.1039/D1TA00201E.
    IF: 11.301 (2019); For the first time, we have synthesized all-inorganic CsPbBr3/Cs4PbBr6 perovskite@COF nanocomposites under atmospheric conditions and tuned the crystal structures of the perovskite as well. The nanocomposite is reasonably stable and maintains its crystalline properties even when dipped into water for 60 minutes. The perovskite@COF nanocomposite shows efficient visible-light-driven photocatalytic performance to degrade Methyl orange (10 mL; 20–100 ppm). The rate of photodegradation was about 0.245 min1 with high catalytic activity and recyclability for three to six cycles.
  • Apurva Patrike, Karthika Suresh, Malik Wahid, Vikash Chaturvedi And Manjusha V. Shelke*, Ice-colloidal templated carbon host for highly efficient, dendrite free Li metal anode, Carbon., 179, 256 - 265 (2021).
  • Asiya M. Tamboli, Mohaseen S. Tamboli, C. S. Praveen, Pravin Kumari Dwivedi, Indrapal Karbhal, Suresh W. Gosavi, Manjusha V. Shelke And Bharat B. Kale*, Architecture of NaFe(MoO4)2 as a novel anode material for rechargeable lithium and sodium ion batteries, Applied Surface Science., 559, 149903 (2021).
  • Vivek Antad, Parvez A. Shaikh, Abhijit Biswas, Shatruhan Singh Rajput, Shrinivas Deo, Manjusha V. Shelke, Shivprasad Patil And Satishchandra Ogale, Resistive Switching in HfO2–x/La0.67Sr0.33MnO3 Heterostructures: An Intriguing Case of Low H-Field Susceptibility of an E-Field Controlled Active Interface, ACS Appl. Mater. Interface., 13, 54133 - 54142 (2021).
  • Asiya M. Tamboli, Mohaseen S. Tamboli, Pravin Kumari Dwivedi, C. S. Praveen, Indrapal Karbhal, Manjusha V. Shelke, Bomyung Kim, Chinho Park* And Bharat B. Kale*, Engineering microstructure of LiFe(MoO4)2 as an advanced anode material for rechargeable lithium-ion battery, J Mater Sci: Mater Electron., 32, 24273 - 24284 (2021).
  • Rupali S. Mehare, Vikash Chaturvedi And Manjusha V. Shelke*, Synthesis and structural/electrochemical evaluation of N, S co-doped activated porous carbon spheres as efficient electrode material for supercapacitors, Electrochemical Science Advances., 1, e2000021 (2021).
  • Meena Ghosh, Vidyanand Vijayakumar, Maria Kurian, Swati Dilwale And Sreekumar Kurungot , Naphthalene Dianhydride Organic Anode for ‘Rocking-Chair’ Zinc-Proton Hybrid Battery, Dalton Transactions., 50 (12), 4237 - 4243 (2021), DOI:10.1039/D0DT04404K.
  • Narugopal Manna, Santosh K. Singh, Geeta Pandurang Kharabe, Arun Torris And Sreekumar Kurungot , Zinc-Air Batteries Catalyzed Using Co3O4 Nanorod-Supported N?Doped Entangled Graphene for Oxygen Reduction Reaction, ACS Applied Energy Materials., 4 (5), 4570 - 4580 (2021), DOI:10.1021/acsaem.1c00210.
  • Vidyanand Vijayakumar*, Arun Torris, Maria Kurian, Megha Mathew, Meena Ghosh, Ajay Khairnar, Manohar Badiger And Sreekumar Kurungot, A Sulfonated Polyvinyl Alcohol Ionomer Membrane Favoring Smooth Electrodeposition of Zinc for Aqueous Rechargeable Zinc Metal Batteries, Sustainable Energy & Fuels., 5 (21), 5557 - 5564 (2021).
  • Pranav K. Gangadharan, Ajmal Pandikassala And Sreekumar Kurungot, Toward pH Independent Oxygen Reduction Reaction by Polydopamine Derived 3D Interconnected Iron Carbide Embedded Graphitic Carbon, ACS Appl. Mater. Interfaces., 13 (7), 8147 - 8158 (2021), DOI:10.1021/acsami.0c18036.
  • Vidyanand Vijayakumar, Meena Ghosh, Paresh Kumar Samantaray, Sreekumar Kurungot, Martin Winter And Jijeesh Ravi Nair, 2D Nanomaterial-based Polymer Composite Electrolytes for Lithium-based Batteries, RSC Inorganic Materials Series., Book Chapter (Chapter 5), 204 - 274 (2021), DOI:10.1039/9781839162596-00204.
    The Book Chapter written for the RSC Inorganic Materials Series. The link to the chapter is: https://pubs.rsc.org/en/content/chapter/9781839162596-00204/978-1-83916-259-6 Copyright year: 2021, Print ISBN: 978-1-78801-843-2, PDF eISBN: 978-1-83916-259-6, ePub eISBN 978-1-83916-260-2
  • Vidyanand Vijayakumar, Bihag Anothumakkool, Sreekumar Kurungot, Martin Winter And Jijeesh Ravi Nair, In Situ Polymerization Process: An Essential Design Tool for Lithium Polymer Batteries (REVIEW), Energy & Environmental Science., 14, 2708 - 2788 (2021), DOI:10.1039/D0EE03527K.
    Recently, the in situ polymerization process is widely employed as a robust fabrication tool for surpassing the intricacies related to the integration of PE in LPBs. Hence, in this review, we focus on the in situ polymerization processes that employ various polymerization methods (e.g., free-radical polymerization, ionic polymerization, electropolymerization, condensation polymerization, etc.), functional monomers and oligomers (e.g., acrylate, methacrylate, allyl and vinyl ethers, epoxides, etc.), and PE integration strategies for the fabrication of lithium (ion and metal) polymer batteries (LIPBs and LMPBs). Additionally, this review also evaluates the approaches that have been developed until now to implement the in situ processing of LPBs from large-sized pouch cells to flexible-/printable-batteries and even microbatteries.
  • Sachin Kumar, Roby Soni And Sreekumar Kurungot , PdP/WO3 Multi-functional Catalyst with High Activity and Stability for Direct Liquid Fuel Cells (DLFCs), Sustainable Energy & Fuels., 5 (18), 4758 - 4770 (2021), DOI:10.1039/D1SE00584G.
  • Debashree Roy, Ranguwar Rajendra, Pranav K. Gangadharan, Ajmal Pandikassala, Sreekumar Kurungot And Nirmalya Ballav, Seed-Mediated Growth of Pt on High-Index Faceted Au Nanocrystals: The Ag Lining and Implications for Electrocatalysis, ACS Appl. Nano. Mater., 4 (9), 9155 - 9166 (2021), DOI:10.1021/acsanm.1c01714.
  • Bhaiyyasaheb Anurath Wavhal, Meena Ghosh, Sandeep Sharma, Sreekumar Kurungot And S. K. Asha , High-Voltage Non-Aqueous Hybrid Supercapacitor Based on N2200 Polymer Supported Over Multiwalled Carbon Nanotube, Nanoscale., 13, 12314 - 12326 (2021), DOI:10.1039/D1NR01422F.
  • Gourav Singla, Siddheshwar N Bhange, Mani Mahajan And Sreekumar Kurungot , Facile Synthesis of CNT Interconnected PVP-ZIF-8 Derived Hierarchical Porous Zn/N Co-doped Carbon Frameworks for Oxygen Reduction, Nanoscale., 13 (12), 6248 - 6258 (2021), DOI:10.1039/D0NR09156A.
  • Pranav K. Gangadharan, Vidyanand Vijayakumar, Shijil A. Nediyirakkal, Roshni Tresa Fernandez, Adhrika V. Siddharthan And Sreekumar Kurungot, In situ preparation of ionomer as a tool for triple-phase boundary enhancement in 3D graphene supported Pt catalyst, Advanced Sustainable Systems., 5(1), 2000125 (2021), DOI:10.1002/adsu.202000125.
  • Liuqing Pang, Yuanyuan Miao, Siddheshwar N. Bhange, Alexandre Barras, Ahmed Addad, Pascal Roussel, Mohammed A. Amin, Sreekumar Kurungot, Sabine Szunerits And Rabah Boukherroub, Enhanced electrocatalytic activity of PtRu/nitrogen and sulphur co-doped crumbled graphene in acid and alkaline media, Journal of Colloid and Interface Science., 590, 154 - 163 (2021), DOI:10.1016/j.jcis.2021.01.049.
  • Patni D And Jha SK, Protonation-deprotonation switch controls the amyloid-like misfolding of nucleic acid binding domains of TDP-43, J. Phys. Chem. B., 125, 30, 8383 - 8394 (2021).
  • Mishra P, Patni D And Jha SK, A pH-dependent protein stability switch coupled to the perturbed pKa of a single ionizable residue, Biophys. Chem., 274, 106591 (2021).
  • G.Santhosh, G.P.Nayaka And AS Bhatt, Ultrahigh capacitance of NiCo2O4/CeO2mixed metal oxide material for supercapacitor applications, Journal of Alloys and Compounds., , 163312 (2021), DOI:https://doi.org/10.1016/j.jallcom.2021.163312 [I.F. 5.3].
  • G.Santhosh And G.P.Nayaka, Cobalt recovery from spent Li-ion batteries using lactic acid as dissolution agent, Cleaner Engineering and Technology., 3, 100122 (2021), DOI:https://doi.org/10.1016/j.clet.2021.100122.
  • Mrunal V.Kangralkar, J.Manjanna, Naeemakhtar Momin, K.S.Rane, G.P.Nayaka And Vishnu A.Kangrlkar, Photocatalytic degradation of hexavalent chromium and different staining dyes by ZnO in aqueous medium under UV light, Environmental Nanotechnology, Monitoring & Management., 16, 100508 (2021), DOI:https://doi.org/10.1016/j.enmm.2021.100508.
  • Singh A K And Nithyanandhan J, Amphiphilic Indoline Based Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells: Modulating the Dye-TiO2/Electrolyte Interface for Non-Aqueous and Aqueous Electrolytes, ACS Appl. Energy Mater., 4, 13932 - 13942 (2021), DOI:10.1021/acsaem.1c02733.
  • Singh A K, Veetil A N And Nithyanandhan J, D-A-D Based Complementary Unsymmetrical Squaraine Dyes for Co-Sensitized Solar Cells: Enhanced Photocurrent Generation and Suppressed Charge Recombination Processes by Controlled Aggregation, ACS Appl. Energy Mater., 4, 3182 - 3193 (2021), DOI:10.1021/acsaem.0c02966.
  • Saikat Bhaumik, Sudip K Saha And Arup K Rath, A Perspective on Perovskite Solar Cells, New Research Directions in Solar Energy Technologies., , 55 - 151 (2021), DOI:https://doi.org/10.1007/978-981-16-0594-9_4.
  • Debranjan Mandal, Neha V Dambhare And and Arup K. Rath*, Reduction of Hydroxyl Traps and Improved Coupling for Efficient and Stable Quantum Dot Solar Cells, ACS Applied Materials & Interfaces., 13, 46549 - 46557 (2021), DOI:https://doi.org/10.1021/acsami.1c11214.
  • Ashish Sharma, Neha V Dambhare, Jayanta Bera, Satyajit Sahu And Arup K. Rath*, Crack-Free Conjugated PbS Quantum Dot-Hole Transport Layers for Solar Cells, ACS Applied Nano Materials., 4, 4016 - 4025 (2021), DOI:https://doi.org/10.1021/acsanm.1c00373.
  • Sandhya Saini, Pragnya Samal, Sailaja Krishnamurty, Anjan Ray And Suman lata Jain, An innovative light assisted production of acetic acid from CO2 and methanol: a first photocatalytic approach using reusable cobalt (II) molecular hybrid at atmospheric pressure, Green Chemistry., , (2021), DOI:https://doi.org/10.1039/D1GC02728J.
 
 


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