DICP OpenIR
Structures of Defect Clusters on Ceria {111} Surface
Ma, Jia Le1; Ye, Fei1,2; Ou, Ding Rong3; Li, Lin Lin1; Mori, Toshiyuki4
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2012-12-13
DOI10.1021/jp306699r
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
关键词[WOS]CEO2(111) SURFACES ; MICROSCOPIC OBSERVATIONS ; OXIDATION ; BEHAVIOR ; DIOXIDE ; IONS
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.
语种英语
WOS记录号WOS:000312176100016
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被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143019
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Ma, Jia Le,Ye, Fei,Ou, Ding Rong,Li, Lin Lin,&Mori, Toshiyuki.(2012).Structures of Defect Clusters on Ceria {111} Surface.JOURNAL OF PHYSICAL CHEMISTRY C,116(49),25777-25782.
MLA Ma, Jia Le,et al."Structures of Defect Clusters on Ceria {111} Surface".JOURNAL OF PHYSICAL CHEMISTRY C 116.49(2012):25777-25782.
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