Periodic one-dimensional subsurface channels induced by ordered oxygen vacancies on CeO2 (110)

Guanxing Li, Xiaojuan Hu, Chen Zou, Songda Li, Zhong-Kang Han (), Wentao Yuan (), Ze Zhang and Yong Wang ()
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Guanxing Li: Zhejiang University
Xiaojuan Hu: Zhejiang University
Chen Zou: Zhejiang University
Songda Li: Zhejiang University
Zhong-Kang Han: Zhejiang University
Wentao Yuan: Zhejiang University
Ze Zhang: Zhejiang University
Yong Wang: Zhejiang University

Nature Communications, 2025, vol. 16, issue 1, 1-9

Abstract: Abstract The distribution and interaction of oxygen vacancies (VOs) critically influence the properties of metal oxides, especially ceria, which is widely used in high-temperature industrial applications. However, VO behavior at elevated temperatures remains poorly understood due to the complexity of their interactions and the lack of predictive models. Here, we uncover a periodic one-dimensional subsurface channel on CeO2 (110), formed by ordered VO distributions at high temperatures. This discovery is enabled by in-situ scanning transmission electron microscopy (STEM), first-principles calculations, and a compressed sensing-assisted cluster expansion model. Strong repulsive interactions between neighboring VOs drive their ordering, which relieves local stress from VOs and polarons and promotes channel formation. A large band gap between the occupied O 2p and unoccupied Ce 4 f band centers helps stabilize this structure. The resulting subsurface channel features sub-nanometer pores and polaron accumulation, enabling directional proton transfer and provides insights into the high catalytic activity of ceria in hydrogenation reactions. These findings not only offer a deeper understanding of VO interactions and their underlying mechanisms but also suggest strategies for tailoring VO behavior in metal oxides for advanced catalytic and energy applications.

Date: 2025
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DOI: 10.1038/s41467-025-61335-7

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