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. 2017 Nov 10;8:1407. doi: 10.1038/s41467-017-01673-3

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© The Author(s) 2017

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. 4 — Free energy diagram for CO₂ hydrogenation over the Au/SiO₂-Schiff catalyst. The geometry with a close-packed Au₅₅ sub-nanocluster (~1.2 nm) accommodated with an alkyl-imine Schiff base under the COSMO solvent effect of water was used to model the real Au/SiO₂-Schiff catalyst in water. Energy profile was constructed based on the DFT calculation analysis of each elementary step