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. 2022 Jun 8;13:3188. doi: 10.1038/s41467-022-30536-9

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© The Author(s) 2022

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. 7 — A schematic illustration for the reaction mechanism of 4-NS hydrogenation to 4-AS on the surface of RuNi SAA. Ru, violet; Ni, green; C, orange; O, red; N, blue; H, white. The inset shows potential energy profiles for 4-NS hydrogenation on RuNi SAA(111) surface based on DFT calculations. ‘S0’ denotes the initial state and ‘S1–S10’ represent a series of adsorption states. ‘TS’ denotes a transition state. The numbers in parentheses stand for the energy barriers of the elementary step and the other numbers represent the adsorption energies of corresponding intermediates.