Dynamic control and quantification of active sites on ceria for CO activation and hydrogenation

Weipeng Shao, Yi Zhang, Zhiwen Zhou, Na Li, Feng Jiao, Yunjian Ling, Yangsheng Li, Zeyu Zhou, Yunjun Cao, Zhi Liu, Xiulian Pan, Qiang Fu, Christof Wöll, Ping Liu, Xinhe Bao and Fan Yang ()
Additional contact information
Weipeng Shao: ShanghaiTech University
Yi Zhang: Dalian Institute of Chemical Physics
Zhiwen Zhou: Dalian Institute of Chemical Physics
Na Li: Dalian Institute of Chemical Physics
Feng Jiao: Dalian Institute of Chemical Physics
Yunjian Ling: ShanghaiTech University
Yangsheng Li: ShanghaiTech University
Zeyu Zhou: ShanghaiTech University
Yunjun Cao: Dalian Institute of Chemical Physics
Zhi Liu: ShanghaiTech University
Xiulian Pan: Dalian Institute of Chemical Physics
Qiang Fu: Dalian Institute of Chemical Physics
Christof Wöll: Karlsruhe Institute of Technology
Ping Liu: Brookhaven National Laboratory
Xinhe Bao: Dalian Institute of Chemical Physics
Fan Yang: ShanghaiTech University

Nature Communications, 2024, vol. 15, issue 1, 1-9

Abstract: Abstract Ceria (CeO2) is a widely used oxide catalyst, yet the nature of its active sites remains elusive. This study combines model and powder catalyst studies to elucidate the structure-activity relationships in ceria-catalyzed CO activation and hydrogenation. Well-defined ceria clusters are synthesized on planar CeO2(111) and exhibit dynamic and tunable ranges of Ce coordination numbers, which enhance their interaction with CO. Reduced ceria clusters (e.g., Ce3O3) bind CO strongly and facilitate its dissociation, while near-stoichiometric clusters (e.g., Ce3O7) adsorb CO weakly and promote oxidation via carbonate formation. Unlike planar ceria surfaces, supported ceria clusters exhibit dynamic properties and enhanced catalytic activity, that mimic those of powder ceria catalysts. Insight from model studies provide a method to quantify active sites on powder ceria and guide further optimization of ceria catalysts for syngas conversion. This work marks a leap toward model-guided catalyst design and highlights the importance of site-specific catalysis.

Date: 2024
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DOI: 10.1038/s41467-024-53948-1

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