Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2
文献类型：期刊论文
| 作者 | Cheng, Zhijun; Liu, Tingyu; Yang, Chenxing; Gan, Haixiu; Chen, Jianyu; Zhang, Feiwu |
| 刊名 | j. alloy. compd.
 |
| 出版日期 | 2013 |
| 卷号 | 546页码:246 |
| 通讯作者 | liu, ty (reprint author), univ shanghai sci & technol, coll sci, shanghai 200093, peoples r china. |
| 英文摘要 | in the framework of the ab initio atomic thermodynamics, the preliminary analysis of the oxygen defects in anatase tio2 has been done by investigating the influence of the annealing treatment under representative conditions on three typical oxygen defects, that is, oxygen vacancy, oxygen adsorption and oxygen interstitial. our results in this study agree well with the related experimental results. the molecular species of the adsorbed o-2 is subject to the ratio of the number of the o-2 to that of the vacancy, as well as to the initial orientation of o-2 relative to the surface (101). whatever the annealing condition is, the oxygen vacancy is easier to form at the surface than in the bulk indicating that the reduction reaction may firstly undertake at the surface during the annealing treatment, which is consistent with the phase transformation experiments. the molecular ion, peroxide species, caused by the interstitial oxygen has important contribution to the top of the valence band and lead to the reduction of the band gap. (c) 2012 elsevier b.v. all rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 版本 | 出版稿 |
| 源URL | [http://ir.siom.ac.cn/handle/181231/14632]  |
| 专题 | 上海光学精密机械研究所_中科院强激光材料重点实验室 |
| 作者单位 | 1.[Cheng, Zhijun 2.Liu, Tingyu 3.Yang, Chenxing 4.Gan, Haixiu] Univ Shanghai Sci & Technol, Coll Sci, Shanghai 200093, Peoples R China 5.[Chen, Jianyu] Chinese Acad Sci, Key Lab Mat High Power Laser, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R China 6.[Zhang, Feiwu] Curtin Univ Technol, Nanochem Res Inst, Perth, WA 6845, Australia |
| 推荐引用方式 GB/T 7714 | Cheng, Zhijun,Liu, Tingyu,Yang, Chenxing,et al. Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2[J]. j. alloy. compd.,2013,546:246. |
| APA | Cheng, Zhijun,Liu, Tingyu,Yang, Chenxing,Gan, Haixiu,Chen, Jianyu,&Zhang, Feiwu.(2013).Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2.j. alloy. compd.,546,246. |
| MLA | Cheng, Zhijun,et al."Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2".j. alloy. compd. 546(2013):246. |
入库方式： OAI收割
来源：上海光学精密机械研究所
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