LAUSR

Bimetallic atomic catalysts (BACs) exhibit great potential in CO2 electro-reduction. However, the modulation and improvement of their catalytic performance are still challenging. To address these issues, we use the intrinsic descriptor ψ based on the valence properties of active centers to study the role of the dangling bonds and charging in modulating the catalytic properties of BACs called M1M2-N6-G (M1=Ru and Fe). Our study demonstrates that the linear relationships between the adsorption energy of the C-species are broken under the effect of the dangling bonds, and restored with charging. However, charging has minor effects on the adsorption of the O-species. These findings enable us to screen out promising BACs for CH3OH production. Our research provides effective schemes for modulating the properties of catalysts, which is beneficial to enriching high-performance catalysts for various reactions.