The decrease of the size of catalysts and increase of their atomic effectiveness form a constant theme in catalysis. The recent development of subnanometer-cluster and single-atom electrocatalysts have both presented new opportunities and grand challenges. In this study, we have investigated the use of graphene supported few-atom metallic clusters for electrochemical CO<sub>2</sub> reduction based on first-principles calculations. Our focus is on both the activity and stability of the catalytic system. The reaction pathways are calculated and the rate limiting steps are identified. The variation of the rate limiting step and the corresponding overpotential are evaluated in considering the unique electronic structure of a few-atom system, the alloying effect, and the interaction of the cluster with the underlying support. The governing rules of the activity and stability at the atomic level is discussed.

Computational study of few-atom metallic clusters for electrochemical CO<sub>2</sub> reduction

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Computational study of few-atom metallic clusters for electrochemical CO2 reduction

Computational study of few-atom metallic clusters for electrochemical CO₂ reduction