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. 2023 May 2;14:2517. doi: 10.1038/s41467-023-38213-1

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© The Author(s) 2023

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 5 — a AEM and OPM paths of OER on the RuO₂:Zn_V_O surface. b The free energy diagrams for preferred OER paths on the surfaces of RuO₂, RuO₂:Zn, and RuO₂:Zn_V_O. c Differential charge density analysis of RuO₂:Zn. The blue and yellow shaded area mean the electron density accumulation and donation. d Bader charge analysis for Ru (brown), Zn (dark cyan), and O (red) sites on the double *O adsorbed surfaces of RuO₂, RuO₂:Zn, and RuO₂:Zn_V_O. e PDOS of Ru 4d, O 2p, and Zn 3d-bands for RuO₂, RuO₂:Zn, and RuO₂:Zn_V_O; corresponding d-band centers are denoted by dashed lines. f ICOHP analysis of Ru−O, Ru···Ru, Ru···Zn, and Zn−O on the surfaces of RuO₂, RuO₂:Zn, and RuO₂:Zn_V_O. g De-metallization energies of Ru from RuO₂, and Ru and Zn from RuO₂:Zn_V_O.