(376an) Electrochemical Reduction of CO2 on Transition Metal- P Block Compositions

Carbon dioxide is very stable under environmental conditions and reduction to hydrocarbons is an endothermic process, hence highly negative potential combined with good catalyst efficiency is required to reduce the activation energy. Electrochemical reduction of CO₂ to value-added hydrocarbon fuels has attracted many researchers in recent decades trying to develop non-precious catalysts with high energy efficiency which can lower the reducing potential without compromising with the performance of the catalyst as well as selectivity of the products.

The goal of computational catalysis is to be able to study the performance of a catalyst for a specific reaction under specific reaction conditions. Therefore, to control the activity of a certain catalyst, we should tailor the catalyst atom by atom. Our work mainly focuses on using computational modelling to design and study transition metal and metal oxides (non-precious catalysts) that can electrochemically convert CO₂ to light hydrocarbons which can satisfy all or at least some the characteristics of an effective catalyst as discussed above.

Current work include CO₂ electroreduction to CO, HCOOH, CH₃OH, CH₄ as products on MoO₃, WO₃ , ZnO (wurtzite and zincblende), and ZnS (wurtzite and zincblende) compositions. We calculate adsorption energies and build free energy diagrams from various reaction pathways to find the lowest energy pathway followed and different products that can be formed at a certain reducing potential on each of the composition. We build volcano plots for both CH₃OH and CH₄ to rank the catalyst activity.