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. 2019 Mar 11;10:1166. doi: 10.1038/s41467-019-09072-6

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© The Author(s) 2019

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 — Density functional theory results. a–h DFT optimized configurations of a ZrO₂/ZnO(11 $\bar{2}$ 0) and b *CO₂, c *HCOO, d *H₂COO, e *H₂COOH, f *H₂CO, g *H₃CO, and h *CH₃OH adsorbed at the ZrO₂/ZnO(11 $\bar{2}$ 0) interface. *(X) indicates adsorbed species. The reaction intermediates are shown inside the yellow circle. Dark blue: Zn, green: Zr, red: O, gray: C and white: H. i Energy profile for CO₂ hydrogenation to CH₃OH at the ZrO₂/ZnO(11 $\bar{2}$ 0) interface via the formate pathway. “ts” corresponds to the transition state