The active sites of Cu-ZnO catalysts for water gas shift and CO hydrogenation reactions

Zhenhua Zhang; Xuanye Chen; Jincan Kang; Zongyou Yu; Jie Tian; Zhongmiao Gong; Aiping Jia; Rui You; Kun Qian; Shun He; Botao Teng; Yi Cui; Ye Wang; Wenhua Zhang; Weixin Huang

doi:10.1038/s41467-021-24621-8

The active sites of Cu-ZnO catalysts for water gas shift and CO hydrogenation reactions

Nat Commun. 2021 Jul 15;12(1):4331. doi: 10.1038/s41467-021-24621-8.

Authors

Zhenhua Zhang^#^{1

2}, Xuanye Chen^#¹, Jincan Kang^#³, Zongyou Yu¹, Jie Tian⁴, Zhongmiao Gong⁵, Aiping Jia^{1

2}, Rui You¹, Kun Qian¹, Shun He³, Botao Teng², Yi Cui⁵, Ye Wang⁶, Wenhua Zhang⁷, Weixin Huang^{8

9}

Affiliations

¹ Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Surface and Interface Chemistry and Energy Catalysis of Anhui Higher Education Institutes, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, China.
² Key Laboratory of the Ministry of Education for Advanced Catalysis Materials, Institute of Physical Chemistry, Zhejiang Normal University, Jinhua, China.
³ State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, National Engineering Laboratory for Green Chemical Productions of Alcohols, Ethers and Esters, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China.
⁴ Engineering and Materials Science Experiment Center, University of Science and Technology of China, Hefei, China.
⁵ Vacuum Interconnected Nanotech Workstation, Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Suzhou, China.
⁶ State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, National Engineering Laboratory for Green Chemical Productions of Alcohols, Ethers and Esters, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China. wangye@xmu.edu.cn.
⁷ Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Surface and Interface Chemistry and Energy Catalysis of Anhui Higher Education Institutes, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, China. whhzhang@ustc.edu.cn.
⁸ Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Surface and Interface Chemistry and Energy Catalysis of Anhui Higher Education Institutes, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, China. huangwx@ustc.edu.cn.
⁹ Dalian National Laboratory for Clean Energy, Dalian, China. huangwx@ustc.edu.cn.

^# Contributed equally.

Abstract

Cu-ZnO-Al₂O₃ catalysts are used as the industrial catalysts for water gas shift (WGS) and CO hydrogenation to methanol reactions. Herein, via a comprehensive experimental and theoretical calculation study of a series of ZnO/Cu nanocrystals inverse catalysts with well-defined Cu structures, we report that the ZnO-Cu catalysts undergo Cu structure-dependent and reaction-sensitive in situ restructuring during WGS and CO hydrogenation reactions under typical reaction conditions, forming the active sites of Cu_Cu(100)-hydroxylated ZnO ensemble and Cu_Cu(611)Zn alloy, respectively. These results provide insights into the active sites of Cu-ZnO catalysts for the WGS and CO hydrogenation reactions and reveal the Cu structural effects, and offer the feasible guideline for optimizing the structures of Cu-ZnO-Al₂O₃ catalysts.

Abstract

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