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. 2023 Aug 28;14:5238. doi: 10.1038/s41467-023-40991-7

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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 Different adsorption site a of O₂, O₂/H⁺ and OOH* on TpaBtt, TapbBtt and TaptBtt, respectively. b Free energy profiles for photocatalytic H₂O₂ evolution reactions over three COFs. c–e Charge difference density between OOH* and adsorption sites on TpaBtt, TapbBtt and TaptBtt, respectively. Yellow represents the electron accumulation area, and the green represents the electron dissipation area. The white, gray, blue, yellow and red spheres refer to hydrogen, carbon, nitrogen sulfur and oxygen, respectively.