CAS OpenIR  > 中科院上海应用物理研究所2011-2018年
Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface
Han, ZK; Yang, YZ; Zhu, BE; Ganduglia-Pirovano, MV; Gao, Y
2018
Source PublicationPHYSICAL REVIEW MATERIALS
ISSN2475-9953
Volume2Issue:3Pages:-
Subtype期刊论文
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
DOI10.1103/PhysRevMaterials.2.035802
Indexed BySCI
Language英语
WOS IDWOS:000427360800004
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/29203
Collection中科院上海应用物理研究所2011-2018年
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):-.
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