(189c) Computational Study of Electrochemical Reduction of CO2 on Transition Metal /p-Block Hybrid Nanocatalysts
AIChE Annual Meeting
2018
2018 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)
Monday, October 29, 2018 - 3:30pm to 5:00pm
Our work mainly focuses on computational screening of different nanocatalysts for CO2 electroreduction. In particular, we study transition metal/metal oxides â 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.