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

doi:10.1103/PhysRevMaterials.2.035802

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
发表期刊	PHYSICAL REVIEW MATERIALS
ISSN	2475-9953
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
DOI	10.1103/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：3[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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