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

Author

Listed:
  • Guanxing Li

    (Zhejiang University
    Cornell 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)

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.

Suggested Citation

  • Guanxing Li & Xiaojuan Hu & Chen Zou & Songda Li & Zhong-Kang Han & Wentao Yuan & Ze Zhang & Yong Wang, 2025. "Periodic one-dimensional subsurface channels induced by ordered oxygen vacancies on CeO2 (110)," Nature Communications, Nature, vol. 16(1), pages 1-9, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-61335-7
    DOI: 10.1038/s41467-025-61335-7
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    References listed on IDEAS

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    1. Hao-Xin Liu & Shan-Qing Li & Wei-Wei Wang & Wen-Zhu Yu & Wu-Jun Zhang & Chao Ma & Chun-Jiang Jia, 2022. "Partially sintered copper‒ceria as excellent catalyst for the high-temperature reverse water gas shift reaction," Nature Communications, Nature, vol. 13(1), pages 1-11, December.
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