First-principles investigation on redox properties of M-doped CeO2 (M=Mn,Pr,Sn,Zr)
文献类型：期刊论文
| 作者 | Tang, YH ; Zhang, H ; Cui, LX ; Ouyang, CY ; Shi, SQ ; Tang, WH ; Li, H ; Lee, JS ; Chen, LQ |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2010 |
| 卷号 | 82期号:12 |
| 关键词 | BRILLOUIN-ZONE INTEGRATIONS TOTAL-ENERGY CALCULATIONS OXYGEN STORAGE CAPACITY AUGMENTED-WAVE METHOD LOW-INDEX SURFACES OXIDE FUEL-CELL ELECTRONIC-STRUCTURE CO OXIDATION SOLID-SOLUTIONS BASIS-SET |
| ISSN号 | 1098-0121 |
| 通讯作者 | Tang, YH: Zhejiang Sci Tech Univ, Ctr Optoelect Mat & Devices, Dept Phys, Xiasha Coll Pk, Hangzhou 310018, Peoples R China. |
| 中文摘要 | The effects of M (M=Mn,Pr,Sn,Zr) doping on the redox thermodynamics of CeO2 have been investigated using first-principles density-functional theory calculations with the on-site Coulomb interaction taken into account. Two different mechanisms for the O-vacancy formation in doped CeO2 have been clarified. Compared with the case of pure CeO2, the decrease in the O-vacancy formation energy for the Zr-doped CeO2 is mostly caused by the structural distortion, whereas the decrease for Mn-, Pr-, or Sn-doped CeO2 originates from the electronic modification as well as from the structural distortion. It is found that the electronic modification occurs in those dopants whose uttermost atomic orbitals are half or fully occupied by the filling of the excess electrons left by the formation of the O vacancy. Two effects also contribute to concentration dependence of the O-vacancy formation energies for different dopant species. |
| 收录类别 | SCI |
| 资助信息 | National Natural Science Key Foundation of China (NSFC) [50730004]; National Natural Science Foundation of China (NSFC) [50802089, 51072183]; Qianjiang Talent Project of Zhejiang Province [2007R10028]; Natural Science Foundation of Zhejiang Province [Y4090280]; Ministry of Education, Science and Technology [R32-2009-000-20074-0] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38238]  |
| 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 | Tang, YH,Zhang, H,Cui, LX,et al. First-principles investigation on redox properties of M-doped CeO2 (M=Mn,Pr,Sn,Zr)[J]. PHYSICAL REVIEW B,2010,82(12). |
| APA | Tang, YH.,Zhang, H.,Cui, LX.,Ouyang, CY.,Shi, SQ.,...&Chen, LQ.(2010).First-principles investigation on redox properties of M-doped CeO2 (M=Mn,Pr,Sn,Zr).PHYSICAL REVIEW B,82(12). |
| MLA | Tang, YH,et al."First-principles investigation on redox properties of M-doped CeO2 (M=Mn,Pr,Sn,Zr)".PHYSICAL REVIEW B 82.12(2010). |
入库方式： OAI收割
来源：物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。