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. 2019 Sep 13;10:4166. doi: 10.1038/s41467-019-11970-8

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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 — DFT calculation and proposed reaction mechanisms. a The effect mechanism of CoO_x on the hydrogen spillover over TiO₂-supported Pt catalysts. b The optimized structure for adsorption of CALD molecule using C=O (top) or C=C (bottom) double bond on the O_v of TiO₂. Atom coloring: Ti, gray; O, red; H, white; C, black. c The possible enhancement mechanism for selective CALD hydrogenation reaction. (1), (2) and (3) represent TiO₂/Pt, CoO_xPt/TiO₂ and CoO_x/TiO₂/Pt catalysts, respectively. For TiO₂/Pt, the number of O_v is limited, leading to its low selectivity. For CoO_xPt/TiO₂ and CoO_x/TiO₂/Pt, the addition of CoO_x promotes the formation of O_v sites through hydrogen spillover and thus improves the selectivity, regardless of whether CoO_x and Pt are separated by a TiO₂ layer or not