Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface
Han, ZK; Yang, YZ; Zhu, BE; Ganduglia-Pirovano, MV; Gao, Y
2018
发表期刊PHYSICAL REVIEW MATERIALS
ISSN2475-9953
卷号2期号:3页码:-
文章类型期刊论文
摘要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 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.
关键词Scanning-tunneling-microscopy Gas Shift Reaction Co Oxidation Electronic-structure Defect Structure Ceria Catalysts Water Nanoparticles Gold
DOI10.1103/PhysRevMaterials.2.035802
收录类别SCI
语种英语
WOS记录号WOS:000427360800004
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/29203
专题中科院上海应用物理研究所2011-2018年
作者单位1.Han, ZK
2.Yang, YZ
3.Zhu, BE
4.Ganduglia-Pirovano, MV
5.Gao, Y
推荐引用方式
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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