Breaking the scaling relations of effective CO₂ electrochemical reduction in diatomic catalysts by adjusting the flow direction of intermediate structures.

ABSTRACT: The electrocatalytic carbon dioxide reduction reaction (CO₂RR) is a promising approach to achieving a sustainable carbon cycle. Recently, diatomic catalysts (DACs) have demonstrated advantages in the CO₂RR due to their complex and flexible active sites. However, our understanding of how DACs break the scaling relationship remains insufficient. Here, we investigate the CO₂RR of 465 kinds of graphene-based DACs (M1M2-N6@Gra) formed from 30 metal atoms through high-throughput density functional theory (DFT) calculations. We find that the intermediates *COOH, *CO, and *CHO have multiple adsorption states, with 11 structural flow directions from *CO to *CHO. Four of these structural flow directions have catalysts that can break the linear scale relationship. Bas

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC11310890 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature