A First-Principles Calculation Study of the Catalytic Properties of Two-Dimensional Bismuthene Materials for Carbon Dioxide Reduction.

The electrochemical reduction of carbon dioxide (CO2) at room temperature into industrial chemicals and energy products offers a promising strategy to mitigate atmospheric greenhouse gas emissions. In this study, bismuthene was employed as a catalyst for CO2 reduction reaction (CO2RR). Through first-principles calculations, we evaluated the CO2RR catalytic activities of bismuth (Bi) on the (001) and (012) surfaces, analyzing the mechanisms underlying these activities.