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. 2024 Mar 7;15:2062. doi: 10.1038/s41467-024-46389-3

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© The Author(s) 2024

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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 5 — a Optimized structure of Fe SAs-HP during ORR process. b Free energy against the reaction pathway of as-prepared catalysts. c Charge distribution of Fe SAs-HP after OH adsorbed. d, e Initial and final configuration of the 8 ps AIMD simulations for mesoporous Fe sites (Fe SAs-HP@MSP) and microporous Fe sites (Fe SAs-HP@MCP), respectively. f, g the distance between Fe sites and O atom in adsorbed H₂O (green) and O₂ (red) as a function of time of AIMD simulations at 298 K.