Distinctly different active sites of ZnO-ZrO2 catalysts in CO2 and CO hydrogenation to methanol reactions

Jieqiong Ding, Yao Peng, Wei Xiong, Dongdong Wang, Ziran Xu, Qinxue Nie, Zheng Jiang, Zhi-Pan Liu, Cheng Shang () and Weixin Huang ()
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Jieqiong Ding: University of Science and Technology of China
Yao Peng: Fudan University
Wei Xiong: University of Science and Technology of China
Dongdong Wang: University of Science and Technology of China
Ziran Xu: University of Science and Technology of China
Qinxue Nie: University of Science and Technology of China
Zheng Jiang: University of Science and Technology of China
Zhi-Pan Liu: Fudan University
Cheng Shang: Fudan University
Weixin Huang: University of Science and Technology of China

Nature Communications, 2025, vol. 16, issue 1, 1-17

Abstract: Abstract The active site of a solid catalyst varies sensitively with the catalyzed reaction. Herein, using experimentally measured elementary surface reaction kinetics of CO2 or CO hydrogenation reactions over a ZnO-ZrO2 catalyst under working conditions in combinations with comprehensive structural characterizations and theoretical simulations, we unveil the distinctly different active sites in catalyzing the CO2 or CO hydrogenation to methanol reaction. Zn2+ cations with different local environments are present on the ZnO-ZrO2 surface, including Zn1 single atoms exclusively with a Zn-O-Zr local structure and Znn clusters with both Zn-O-Zr and Zn-O-Zn local structures. The -Zr-O-Zr- structure bonded to the Znn clusters is more easily to be reduced than that bonded to the Zn1 single atoms. The Zn1-single atom (-Zr-O-Zn-O-Zr-) is the active site for catalyzing the CO2 hydrogenation to methanol reaction, whereas the Znn cluster bonded to an in situ formed -Zr-Vo-Zr- structure (-Zn-O-Zn(-O-Zr-Vo-Zr-)-O-Zr-) is the active site for catalyzing the CO hydrogenation to methanol reaction. These results provide a reliable and effective methodology of elementary surface reaction kinetics for identifications of active sites of working catalysts in complex reactions and unveil how sensitively the active site structure varies with the catalyzed reaction.

Date: 2025
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DOI: 10.1038/s41467-025-59996-5

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