Electrocatalytic reduction of CO2 to C1 products over bimetal catalysts: A DFT screening study

Electrochemical CO2 reduction reaction (CO2RR) to produce C-1 products has received much attention in recent years. However, efficient electrocatalysts of CO2 reduction are still lacking. Herein, the theoretical screening was implemented to design bimetal catalysts (M2@M1, M1, M2 = Cu, Ag, Au, Pt, Pd, M1 not equal M2) and the catalytic activity of catalysts was investigated systematically. A simple and rapid screening method is proposed for the design and development of electrocatalysts. Pt@Ag has good catalytic performance for CO2RR-to-HCOOH, and greatly inhibits competitive hydrogen evolution reaction (HER). Au@Pd exhibits superior performance for CO production. Its overpotential (0.448 V) required for CO production is lower than those of the many catalysts reported. Pt@Ag is also a promising catalyst to produce CH3OH, and has a better catalytic activity than the most active CO2RR-to-CH3OH catalysts. The overpotential of CO2RR-to-CH3 OH is 0.393 V. This theoretical work provides a motivation for the experimental synthesis of bimetal catalysts, which are used for the electrocatalytic reduction of CO2.