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. 2018 Oct 31;9:4531. doi: 10.1038/s41467-018-06728-7

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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. 3 — DFT calculation results. a DFT-optimized structures of hydrogen adsorption at two interfacial sites of Ni₃N/Ni. b Hydrogen adsorption free energy (ΔG_H*) on Ni, Ni₃N, and Ni₃N/Ni. c Adsorption energy of water on Ni, Ni₃N, and Ni₃N/Ni. d Energy barrier for water dissociation on Ni, Ni₃N, and Ni₃N/Ni. e Transition state structures for water dissociation over Ni, Ni₃N, and Ni₃N/Ni, showing both the top view (top of e) and side view (bottom of e) of each structure. Color code: Ni: gray; N: blue; O: red; H: white