O-vacancy and surface on CeO2: A first-principles study
文献类型：期刊论文
| 作者 | 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
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：物理研究所
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