Early View e202508459
Forschungsartikel

Exposure of Au Atom on Au(111) in Metal Nanoclusters for pH-Universal Electrocatalysis

Yajie Guan

Yajie Guan

Key Laboratory of Functional Molecular Solids, Ministry of Education, College of Chemistry and Materials Science, Anhui Normal University, Wuhu, 241000 P.R. China

These authors contributed equally to this work.

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Xia Zhou

Xia Zhou

School of Chemistry and Chemical Engineering, Shandong University of Technology, Zibo, Shandong, 255049 P.R. China

These authors contributed equally to this work.

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Qisheng Yan

Qisheng Yan

School of Chemistry and Chemical Engineering, Chongqing Key Laboratory of Chemical Theory and Mechanism, Chongqing University, Chongqing, 401331 P.R. China

These authors contributed equally to this work.

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Zhanyu Wang

Zhanyu Wang

School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang, 212003 P.R. China

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Jie Yang

Corresponding Author

Jie Yang

School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang, 212003 P.R. China

E-mail: [email protected], [email protected], [email protected], [email protected]

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Qing Tang

Corresponding Author

Qing Tang

School of Chemistry and Chemical Engineering, Chongqing Key Laboratory of Chemical Theory and Mechanism, Chongqing University, Chongqing, 401331 P.R. China

E-mail: [email protected], [email protected], [email protected], [email protected]

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Likai Wang

Corresponding Author

Likai Wang

School of Chemistry and Chemical Engineering, Shandong University of Technology, Zibo, Shandong, 255049 P.R. China

E-mail: [email protected], [email protected], [email protected], [email protected]

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Nan Xia

Corresponding Author

Nan Xia

Key Laboratory of Functional Molecular Solids, Ministry of Education, College of Chemistry and Materials Science, Anhui Normal University, Wuhu, 241000 P.R. China

E-mail: [email protected], [email protected], [email protected], [email protected]

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First published: 21 July 2025

Abstract

The control of surface and interface structures in nanocatalysts is a promising strategy for enhancing catalytic performance, but significant challenges persist in achieving precisely designed active sites or environments on the surface/interface of fully protected metal nanoclusters. In this study, we report the construction of an exposed Au atom on Au(111) and the formation of a unique surface/interface environment on the Au52 cluster via a cyclopentanethiol-etching strategy. Theoretical calculations and in situ attenuated total reflection infrared adsorption spectroscopy reveal that the exposed Au atom facilitates CO2 activation, while the tailored surface/interface environment promotes the accumulation of strongly hydrogen-bonded water, which can be validated by the molecular dynamic simulation, thus enhancing proton transfer and suppressing hydrogen evolution reaction (HER). Notably, the surface/interface-modified Au52 cluster showcases high activity, selectivity, and durability across pH-universal (acidic, neutral, and alkaline) electrolytes, providing new insights for designing high-performance electrocatalysts at atomic level.

Conflict of Interests

The authors declare no conflict of interest.

Data Availability Statement

The data that support the findings of this study are available from the corresponding author upon reasonable request.

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