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. 2023 Mar 2;3(3):905–918. doi: 10.1021/jacsau.3c00002

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© 2023 The Authors. Published by American Chemical Society

Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).

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(a) Density of states of the analysis of CO adsorption on various metal surfaces. (b) Free energy diagram of HER occurred on various metal surfaces calculated by the RPBE functional. (c) Free energy diagrams of competing CO hydrogenation in the Langmuir–Hinshelwood mechanism and HER in the Tafel mechanism on various transition metal surfaces. The insets are adsorption configures of reaction species on the Pt(111) surface. (d) Product distribution of CO₂RR characterized by three-parameter descriptors including the binding energies of CO*, COOH*, and HCOO*.