DICP OpenIR
Structures of Defect Clusters on Ceria {111} Surface
Ma, Jia Le1; Ye, Fei1,2; Ou, Ding Rong3; Li, Lin Lin1; Mori, Toshiyuki4
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2012-12-13
DOI10.1021/jp306699r
Volume116Issue:49Pages:25777-25782
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordCEO2(111) SURFACES ; MICROSCOPIC OBSERVATIONS ; OXIDATION ; BEHAVIOR ; DIOXIDE ; IONS
AbstractDefect 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.
Language英语
WOS IDWOS:000312176100016
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/143019
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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