1. Mechanisms of CO2 hydrogenative conversion on supported Ni/ZrO2 catalyst.
- Author
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Yang, Hui, Geng, Xiaobin, Yang, Yong, Li, Yong-Wang, Wen, Xiao-Dong, and Jiao, Haijun
- Subjects
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CARBON dioxide , *STRUCTURE-activity relationships , *CATALYST supports , *CATALYSTS , *SURFACE interactions , *METALLIC oxides , *IRON clusters - Abstract
[Display omitted] • CO 2 Conversion to CH 4 and CH 3 OH on ZrO 2 support Ni catalysis was computed. • Metal-Metal and Metal-support Interaction was analysed. • Reaction Mechanisms, differently from metallic Ni, were identified. • Metal interaction determines structure of support Ni and reaction mechanisms. To better understand the metal-support interaction and structure–activity relationship, we computed the mechanisms of CO 2 hydrogenation to CH 4 and CH 3 OH on ZrO 2 supported Ni catalyst. On a supported irregular Ni 13 cluster, which exhibits a balanced metal–metal and metal-support interaction with surface Zr and O atoms covered, two preferred routes [CO 2 → CO → CHO → CH/CH 3 O → CH 3 → CH 4 /CH 3 OH] are found, and the rate-determining step is the CO 2 direct dissociation. Such mechanisms differ very strongly from those reported on flat metallic Ni(1 1 1) surface and Ni clusters supported on different metal oxides, demonstrating that different supports generate different metal-support interaction that simultaneously changes the metal structures and the reaction mechanisms. [ABSTRACT FROM AUTHOR]
- Published
- 2022
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