Design of bimetallic atomic catalysts for CO2 reduction based on an effective descriptor

Abstract

Bimetallic atomic catalysts (BACs) are promising candidates for CO₂ reduction. To build an effective strategy for designing BACs, we extend our descriptor (ψ) based on the valence and electronegativity of active centers to study BACs with nitrogen-doped graphene called MX–N₆–Gra (M and X denote metal dopants). We find that ψ can effectively describe the adsorption energies of the intermediates of CO₂ reduction such as *CO, *COOH, and *HCOO on BACs. Moreover, this descriptor provides a straightforward way to understand the local-environment effect of active centers and specify the different roles of M, X, and N dopants in adsorption and reaction. These results enable us to design high-performance catalysts for the reduction of CO₂ to CO for experimental studies. Furthermore, our scheme can be further used to design BACs for other reactions and understand the properties of comparable atomic catalysts.