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. 2018 Mar 19;9:1140. doi: 10.1038/s41467-018-03444-0

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© The Author(s) 2018

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. 6 — DFT calculation to investigate the H₂ evolution active sites. a Reaction cycles and active sites for single and dual sites H₂ evolution from water. b Free-energy variations for H₂ evolution via single site reaction pathway: 1, 2, 3, and 4 denote for different active sites as labeled in a. c Free-energy variations for H₂ evolution via dual sites reaction pathway: sites 1–2, 2–3, and 3–4 denote for different active sites as labelled in a. *Catalyst (i.e., PTEB) surface