(189c) Computational Study of Electrochemical Reduction of CO2 on Transition Metal /p-Block Hybrid Nanocatalysts

Nanocatalysis, the study of catalysts for various homogeneous and heterogenous industrial applications is a vastly researched field these days. Factors such as depleting fossil fuels, increasing fuel costs and rising CO₂ emissions are some of the major reasons for the need to research on promising (efficient and sustainable) catalyst technologies. Electrochemical reduction of CO₂ using heterogenous catalysis is one of the solutions to convert CO₂ to value added hydrocarbon fuels which can later be used in various industrial applications like fuel cells. Developing a non-precious catalyst with high energy efficiency which can reduce the overpotential without compromising with the performance of the catalyst and selectivity of the products is a major challenge. Till date, Copper and its oxides are the only effective catalyst which can reduce CO₂ to hydrocarbons such as methane and methanol.

Our work mainly focuses on computational screening of different nanocatalysts for CO₂ electroreduction. In particular, we study transition metal/metal oxides – p-block hybrids (non-precious metal catalysts) that can electrochemically convert CO₂ to value added fuels which can satisfy all or at least some the characteristics of an effective catalyst as discussed above. We use density functional theory, DFT calculations to find the adsorption properties of each intermediate species to study WO₃, MoO₃, ZnO and ZnS surfaces for CO₂ electroreduction by generating various possible reaction pathways from CO₂ to CH₄ and CH₃OH. These studies may not be enough to decide which is the best for CO₂ electroreduction, however, these will help in designing similar catalysts and can be a basis to do experimental study for the same process.