1. Homogeneous catalysis:

• CO2 hydrogenation reaction: Designing of homogeneous earth abundant metal-based catalysts for CO2 hydrogenation to CO, HCOOH, CH3OH, CH3OCH2OCH3. In these projects, we have designed manganese and iron-based catalysts and studied the favourable mechanistic pathways and catalytic performance towards CO2 hydrogenation reaction.

• Catalytic upgradation: An aliphatic Mn–PNP complex has been designed for the catalytic upgrading of ethanol to n-butanol. Various mechanistic pathways have been investigated and identified the most plausible one.

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2. Heterogeneous catalysis:

• CO2 hydrogenation reaction: Various copper-based heterogeneous catalysts have been designed for the formation of HCOOH, CH3OH, CH4, C2H4 and C2H5OH. Selectivity of the products have been explored considering the adsorption and reaction free energies and explained with the help of evaluated electronic and electrochemical properties.

• Combustion reaction: Various platinum, palladium and cheap metal-based heterogeneous catalysts have been designed for conversion of auto exhaust elements to useful products. Stability of the catalyst have been explored by detailed energetic, thermal, mechanical and dynamic stability analysis techniques. Moreover, the selectivity of the products and conversion of the reactants have been explored by considering the adsorption of the considered intermediates and reaction free energies of all elementary step as well as explained with the help of electronic and electrochemical properties.

• Nitrogen reduction reaction: An octahedral-shaped iron nanocluster and various iron-based surfaces doped with first row transition metals electrocatalysts have been designed and reported to be active catalyst for N2 reduction to ammonia.

• Catalytic upgradation: The effect of promoter on periodic Cu(111) surface has been explored for the upgradation of ethanol to n-butanol. The overall mechanistic pathways have been divided into three sections: dehydrogenation of ethanol; aldol condensation and hydrogenation.

 

3. Machine learning aided CO2 hydrogenation and hydrogen evolution reaction: An efficient machine learning aided high-throughput screening has been introduced for CO2 hydrogenation to methanol using earth abundant metal-based alloys (Cu, Co, Ni, Zn, Sn, Mg etc.) by considering the most important intermediates. The eXtreme Gradient Boost Regression (XGBR) models have been used to screen NiCoCu alloy-based catalysts for HER.

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4. Solar cell: Organic cations intercalated metal halide perovskites have been studied to inspect the effect of spacer cations on the structural distortion of inorganic layer, band edge properties for the photovoltaic applications using detailed theoretical investigation.

 

5. Aluminium Batteries: Exploring the working mechanism of aluminium batteries and designing of potential electrode materials, finding out the electrochemical window of the electrolytes using various computational techniques and justified the experimental reports along with evaluating the electronic and electrochemical properties.

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6. Experimental Collaborations: We have also worked with various experimental groups. In these projects, we have carried out a detailed theoretical investigation to get better understanding of working mechanism for sensing materials, C-H bond activation and other chemical reactions by providing suitable justification of experimentally observed working behavior and output data.