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. 2023 Mar 22;14(12):3069–3076. doi: 10.1021/acs.jpclett.3c00113

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© 2023 The Authors. Published by American Chemical Society

Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).

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Optimized atomic structure of (a) molecular oxygen physisorbed on one Sn vacancy in the surface layer of AuSn_3.88, (b) oxygen molecule decomposed on the surface of AuSn₄, (c) formation of oxidized layer on the surface of AuSn₄. Panels d–f represent the various reactions steps of the HER on the oxidized surface of AuSn₄, namely (d) adsorption of hydrogen, (e) decomposition of water, and (f) first step of desorption of OH^– on the oxidized surface of AuSn₄.