O-vacancy and surface on CeO2: A first-principles study

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	O-vacancy and surface on CeO2: A first-principles study
	Shi, SQ ; Tang, YH ; Ouyang, CY ; Cui, LX ; Xin, XG ; Li, PJ ; Zhou, WW ; Zhang, H ; Lei, MS ; Chen, LQ
刊名	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
	2010
卷号	71 期号:5 页码:788
关键词	BRILLOUIN-ZONE INTEGRATIONS OXIDE FUEL-CELL ELECTRONIC-STRUCTURE CEO2(111) SURFACES AB-INITIO MICROSCOPIC OBSERVATIONS DEFECT FORMATION CERIUM DIOXIDE OXYGEN-ATOMS DOPED CEO2
ISSN号	0022-3697
通讯作者	Shi, SQ (reprint author), Zhejiang Sci Tech Univ, Ctr Optoelect Mat & Devices, Dept Phys, Xiasha Coll Pk, Hangzhou 310018, Peoples R China.
中文摘要	Atomic and electronic structures of CeO2 (1 1 1), (1 1 0) and (1 0 0) surfaces are investigated using the first-principles density functional theory taking into account the on-site Coulomb interaction. Both the stoichiometric and O-deficient surfaces are examined in order to clarify the overall features. The CeO2 (1 1 1) is found to be the most stable surface, followed by the (1 1 0) and (1 0 0) surfaces, consistent with experimental observations. Three surfaces exhibit different features of relaxation. Large relaxations are found at the (1 1 0) and (1 0 0) surfaces, while very small changes are observed at the (1 1 1) surface. It is found that the O-vacancy occurs more readily at the (1 1 0) surface as compared with the (1 1 1) surface. Furthermore, the formation energies of the O-vacancy in the surfaces are lower than that in the bulk. The energetically favorable O-vacancy locates in the second O-atomic layer for the (1 1 1) while at the surface layer for the (1 1 0). The excess electrons left with the removal of the 0 atom are distributed in the first two layers with certain (a considerable) fraction filling the Ce-4f. states. (C) 2010 Elsevier Ltd. All rights reserved.
收录类别	SCI
资助信息	National Natural Science Key Foundation of China (NSFC) [50730004]; Qianjiang Talent Project of Zhejiang Province [2007R10028]; Science Foundation of Zhejiang Province [Y407188, Y4090280]; state Key Laboratory of High Performance Ceramics and Superfine Microstructure [SKL200805SIC]; Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry of Education of China [[2008] 890]
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/50527]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Shi, SQ,Tang, YH,Ouyang, CY,et al. O-vacancy and surface on CeO2: A first-principles study[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2010,71(5):788.
APA	Shi, SQ.,Tang, YH.,Ouyang, CY.,Cui, LX.,Xin, XG.,...&Chen, LQ.(2010).O-vacancy and surface on CeO2: A first-principles study.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,71(5),788.
MLA	Shi, SQ,et al."O-vacancy and surface on CeO2: A first-principles study".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 71.5(2010):788.