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题名: Structures of Defect Clusters on Ceria {111} Surface
作者: Ma, Jia Le1;  Ye, Fei1, 2;  Ou, Ding Rong3;  Li, Lin Lin1;  Mori, Toshiyuki4
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2012-12-13
DOI: 10.1021/jp306699r
卷: 116, 期:49, 页:25777-25782
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: Defect clusters containing oxygen vacancies and Ce3+ cations on ceria (CeO2) surface dominate the electronic and chemical properties of the surface. However, the structures of the clusters, especially the arrangements of the oxygen vacancies in the clusters, have not been explained consistently. In this work, atomistic simulation based on energy minimization has been used to investigate the cluster structures on ceria {111} surface. It was found out that the oxygen vacancies are energetically favorable to be at the second-neighbor sites to their associated Ce3+ cations. Moreover, the subsurface oxygen vacancies on the third layer are essential for the arrangement of the surface oxygen vacancy clusters. Due to the existence of the subsurface oxygen vacancies, the adjacent surface oxygen vacancies tend to be separated by < 110 >/2, and the linear surface clusters are more energetically favorable than the triangle ones. Then, the structure development with cluster size is discussed.
关键词[WOS]: CEO2(111) SURFACES ;  MICROSCOPIC OBSERVATIONS ;  OXIDATION ;  BEHAVIOR ;  DIOXIDE ;  IONS
语种: 英语
WOS记录号: WOS:000312176100016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143019
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Univ Technol, Sch Mat Sci & Engn, Dalian 116024, Liaoning, Peoples R China
2.Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Liaoning, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Fuel Cells, Dalian 116023, Liaoning, Peoples R China
4.Natl Inst Mat Sci, Fuel Cell Mat Grp, Battery Mat Unit, Tsukuba, Ibaraki 3050044, Japan

Recommended Citation:
Ma, Jia Le,Ye, Fei,Ou, Ding Rong,et al. Structures of Defect Clusters on Ceria {111} Surface[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2012,116(49):25777-25782.
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