Department Of Chemistry

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    Porous nanorods by stacked NiO nanoparticulate exhibiting corn-like structure for sustainable environmental and energy applications
    (Royal Society of Chemistry, 2023-07-20T00:00:00) Manjunath, Vishesh; Bimli, Santosh; Singh, Diwakar; Biswas, Rathindranath; Didwal, Pravin N.; Haldar, Krishna Kanta; Deshpande, Nishad G.; Bhobe, Preeti A.; Devan, Rupesh S.
    A porous 1D nanostructure provides much shorter electron transport pathways, thereby helping to improve the life cycle of the device and overcome poor ionic and electronic conductivity, interfacial impedance between electrode-electrolyte interface, and low volumetric energy density. In view of this, we report on the feasibility of 1D porous NiO nanorods comprising interlocked NiO nanoparticles as an active electrode for capturing greenhouse CO2, effective supercapacitors, and efficient electrocatalytic water-splitting applications. The nanorods with a size less than 100 nm were formed by stacking cubic crystalline NiO nanoparticles with dimensions less than 10 nm, providing the necessary porosity. The existence of Ni2+ and its octahedral coordination with O2? is corroborated by XPS and EXAFS. The SAXS profile and BET analysis showed 84.731 m2 g?1 surface area for the porous NiO nanorods. The NiO nanorods provided significant surface-area and the active-surface-sites thus yielded a CO2 uptake of 63 mmol g?1 at 273 K via physisorption, a specific-capacitance (CS) of 368 F g?1, along with a retention of 76.84% after 2500 cycles, and worthy electrocatalytic water splitting with an overpotential of 345 and 441 mV for HER and OER activities, respectively. Therefore, the porous 1D NiO as an active electrode shows multifunctionality toward sustainable environmental and energy applications. � 2023 The Royal Society of Chemistry.
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    Does Water Play a Crucial Role in the Growth of ZnO Nanoclusters in ZnO/Cu Catalyst?
    (American Chemical Society, 2023-05-04T00:00:00) Dastider, Saptarshi Ghosh; Panigrahi, Abhishek Ramachandra; Banerjee, Arup; Haldar, Krishna Kanta; Fortunelli, Alessandro; Mondal, Krishnakanta
    The catalytically active configuration of ZnO/Cu in the commercial ZnO/Cu/Al2O3 catalyst for methanol synthesis from CO2 is still not clear. In this study, we employ density functional theory based methods to shed light on the structure and stoichiometry of ZnO clusters both free in the gas phase and also deposited on the Cu(111) surface under methanol synthesis conditions. Specifically, we investigate the structural evolution of ZnO clusters in the presence of hydrogen and water. We find that the stability of ZnO clusters increases with the concentration of water until the ratio of Zn and OH in the clusters reaches 1:2, with a morphological transition from planar to 3D configurations for clusters containing more than 4 Zn atoms. These clusters exhibit weak interaction with CO2, and water is predicted to block the active center. The Cu(111) surface plays an important role in enhancing the adsorption of CO2 on the ZnO/Cu(111) systems. We infer that ZnO nanostructures covered with OH species may be the morphology of the ZnO during the methanol synthesis from the hydrogenation of CO2 on the industrial catalyst. � 2023 American Chemical Society.