A first-principles investigation of substrate oxidation effects on the catalytic activity of a Co single-atom supported on C2N for the oxygen evolution reaction

Yifei Rao; Li Sheng; Yanan Zhou; Wenhua Zhang

doi:10.1039/D4CC06763K

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A first-principles investigation of substrate oxidation effects on the catalytic activity of a Co single-atom supported on C₂N for the oxygen evolution reaction†

Yifei Rao,^ab Li Sheng,^a Yanan Zhou*^c and Wenhua Zhang

*^ab

Author affiliations

* Corresponding authors

^a Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China
E-mail: whhzhang@ustc.edu.cn

^b Department of Materials Science and Technology, University of Science and Technology of China, Hefei, Anhui 230026, China

^c School of Material Science and Chemical Engineering, Ningbo University, Ningbo 315211, China
E-mail: zhouyanan@nbu.edu.cn

Abstract

In this work, the substrate oxidation effects on the catalytic activity of a C₂N supported Co single-atom for the oxygen evolution reaction (OER) were theoretically investigated. The 2*OH-covered Co single atom on partially oxidized C₂N (2*OH-Co@6O-C₂N) achieves the highest OER performance with an overpotential of 0.32 V. Our work provides new considerations for the design of future single-atom electrocatalyst materials.

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Article information

DOI: https://doi.org/10.1039/D4CC06763K
Article type: Communication
Submitted: 27 Dec 2024
Accepted: 05 Feb 2025
First published: 11 Feb 2025

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Chem. Commun., 2025, Advance Article

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A first-principles investigation of substrate oxidation effects on the catalytic activity of a Co single-atom supported on C₂N for the oxygen evolution reaction

Y. Rao, L. Sheng, Y. Zhou and W. Zhang, Chem. Commun., 2025, Advance Article , DOI: 10.1039/D4CC06763K

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