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

Electrochemical CO2 reduction reaction (CO2RR) to produce C1 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 ([email protected], M1, M2 = Cu, Ag, Au, Pt, Pd, M1 ≠ 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. [email protected] has good catalytic performance for CO2RR-to-HCOOH, and greatly inhibits competitive hydrogen evolution reaction (HER). [email protected] exhibits superior performance for CO production. Its overpotential (0.448 V) required for CO production is lower than those of the many catalysts reported. [email protected] 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-CH3OH 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.