Descriptor for C₂N-Supported Single-Cluster Catalysts in Bifunctional Oxygen Evolution and Reduction Reactions.

ABSTRACT: Developing highly active cluster catalysts for the bifunctional oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) is significant for future renewable energy technology. Here, we employ first-principles calculations combined with a genetic algorithm to explore the activity trends of transition metal clusters supported on C₂N. Our results indicate that the supported clusters, as bifunctional catalysts for the OER and the ORR, may outperform single-atom catalysts. In particular, the C₂N-supported Ag₆ cluster exhibits outstanding bifunctional activity with low overpotentials. Mechanistic analysis indicates that the activity of the cluster is related to the number of atoms in the active site as well as the interaction between the intermediate a

SUBMITTER: Pan J 

PROVIDER: S-EPMC10895691 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature