CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface
Han, ZK; Yang, YZ; Zhu, BE; Ganduglia-Pirovano, MV; Gao, Y
AbstractOxygen 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 x 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.
KeywordScanning-tunneling-microscopy Gas Shift Reaction Co Oxidation Electronic-structure Defect Structure Ceria Catalysts Water Nanoparticles Gold
Indexed BySCI
WOS IDWOS:000427360800004
Citation statistics
Cited Times:23[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Affiliation1.Han, ZK
2.Yang, YZ
3.Zhu, BE
4.Ganduglia-Pirovano, MV
5.Gao, Y
Recommended Citation
GB/T 7714
Han, ZK,Yang, YZ,Zhu, BE,et al. Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface[J]. PHYSICAL REVIEW MATERIALS,2018,2(3):-.
APA Han, ZK,Yang, YZ,Zhu, BE,Ganduglia-Pirovano, MV,&Gao, Y.(2018).Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface.PHYSICAL REVIEW MATERIALS,2(3),-.
MLA Han, ZK,et al."Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface".PHYSICAL REVIEW MATERIALS 2.3(2018):-.
Files in This Item: Download All
File Name/Size DocType Version Access License
Unraveling the oxyge(5553KB)期刊论文作者接受稿开放获取CC BY-NC-SAView Download
Related Services
Recommend this item
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Han, ZK]'s Articles
[Yang, YZ]'s Articles
[Zhu, BE]'s Articles
Baidu academic
Similar articles in Baidu academic
[Han, ZK]'s Articles
[Yang, YZ]'s Articles
[Zhu, BE]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Han, ZK]'s Articles
[Yang, YZ]'s Articles
[Zhu, BE]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface.pdf
Format: Adobe PDF
All comments (0)
No comment.

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.