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  Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface

Han, Z.-K., Yang, Y.-Z., Zhu, B., Ganduglia-Pirovano, M. V., & Gao, Y. (2018). Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface. Physical Review Materials, 2(3): 035802. doi:10.1103/PhysRevMaterials.2.035802.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0000-F608-2 Version Permalink: https://hdl.handle.net/21.11116/0000-0000-F60D-D
Genre: Journal Article

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PhysRevMaterials.2.035802.pdf (Publisher version), 6MB
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 Creators:
Han, Zhong-Kang1, 2, 3, Author
Yang, Yi-Zhou2, 3, Author
Zhu, Beien2, Author
Ganduglia-Pirovano, M. Verónica4, Author
Gao, Yi2, 5, Author
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, Berlin, DE, ou_634547              
2Division of Interfacial Water and Key Laboratory of Interfacial Physics and Technology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, 201800 Shanghai, China, ou_persistent22              
3University of Chinese Academy of Sciences, 100049 Beijing, China, ou_persistent22              
4Instituto de Catálisis y Petroleoquímica, Consejo Superior de Investigaciones Científicas, Marie Curie 2, 28049 Madrid, Spain, ou_persistent22              
5Shanghai Science Research Center, Chinese Academy of Sciences, 201204 Shanghai, China, ou_persistent22              

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 Abstract: Oxygen vacancies at ceria (CeO2) surfaces play an essential role in catalytic applications. However, during the past decade, the near-surface vacancy structures at CeO2(111) have been questioned due to the contradictory results from experiments and theoretical simulations. Whether surface vacancies agglomerate, and which is the most stable vacancy structure for varying vacancy concentration and temperature, are being heatedly debated. By combining density functional theory calculations and Monte Carlo simulations, we proposed a unified model to explain all conflicting experimental observations and theoretical results. We find a novel trimeric vacancy structure which is more stable than any other one previously reported, which perfectly reproduces the characteristics of the double linear surface oxygen vacancy clusters observed by STM. Monte Carlo simulations show that at low temperature and low vacancy concentrations, vacancies prefer subsurface sites with a local (2 × 2) ordering, whereas mostly linear surface vacancy clusters do form with increased temperature and degree of reduction. These results well explain the disputes about the stable vacancy structure and surface vacancy clustering at CeO2(111), and provide a foundation for the understanding of the redox and catalytic chemistry of metal oxides.

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Language(s): eng - English
 Dates: 2017-09-112017-04-052018-03-04
 Publication Status: Published online
 Pages: 8
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevMaterials.2.035802
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Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mat.
Source Genre: Journal
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Publ. Info: College Park, MD : American Physical Society
Pages: 8 Volume / Issue: 2 (3) Sequence Number: 035802 Start / End Page: - Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953