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Most nonoxide catalysts based on transition metal elements will inevitably change their primitive phases under anodicoxidation conditions in alkaline media. Establishing a relationship between the bulk phase and surface evolution is imperative toreveal the intrinsic catalytic active sites. In this work, it is demonstrated that the introduction of Fe facilitates the phase transition oforthorhombic CoSe2 into its cubic counterpart and then accelerates the Co−Fe hydroxide layer generation on the surface duringelectrocatalytic oxygen evolution reaction (OER). As a result, the Fe-doped cubic CoSe2 catalyst exhibits a significantly enhancedactivity with a considerable overpotential decrease of 79.9 and 66.9 mV to deliver 10 mA·cm−2 accompanied by a Tafel slope of 48.0mV·dec−1 toward OER when compared to orthorhombic CoSe2 and Fe-doped orthorhombic CoSe2, respectively. Density functionaltheory (DFT) calculations reveal that the introduction of Fe on the surface hydroxide layers will tune electron density around Coatoms and raise the d-band center. These findings will provide deep insights into the surface reconstitution of the OER　electrocatalysts based on transition metal elements.

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  This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © 2024 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.inorgchem.4c00568

Keyword: Oxygen evolution reaction, Electrocatalysis

Date published: 2024-04-22

Publisher: American Chemical Society (ACS)

Journal:

• Inorganic Chemistry (ISSN: 00201669) vol. 63 issue. 16 p. 7430-7441

Funding:

• Natural Science Foundation of Hunan Province 2019JJ10006
• National Natural Science Foundation of China 51874357
• National Natural Science Foundation of China U20A20123
• Youth Talent Program of Zhengzhou University 32340398
• Zhongyuan Critical Metals Laboratory GJJSGFYQ202336

Manuscript type: Author's version (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.4540

First published URL: https://doi.org/10.1021/acs.inorgchem.4c00568

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Updated at: 2025-04-14 16:30:42 +0900

Published on MDR: 2025-04-14 14:56:25 +0900