[P] P24~P35 Computational Science

[P31] First-Principles Investigation of the Mechanism Underlying Selectivity of CO₂ Reduction on Bi Surfaces

○Kobayashi Takehiro¹, Teruyasu Mizoguchi¹, Syunsuke Yagi¹ (1. The University of Tokyo)

Keywords:

Carbon dioxide reduction reaction,Electrocatalyst,Bismuth,Calculation,Surface

The adsorption of CO₂ reduction intermediates on Bi(012) were investigated by combining machine-learning-potential structure search with first-principles calculations. Adsorption stability and electronic states of formate-producing and competing pathways were compared to clarify the origin of formate selectivity.