Hydrogen Impurity Defects in Rutile TiO2
文献类型：期刊论文
| 作者 | Mo, LB; Wang, Y; Bai, Y; Xiang, QY; Li, Q; Yao, WQ; Wang, JO; Ibrahim, K; Wang, HH; Wan, CH |
| 刊名 | SCIENTIFIC REPORTS
 |
| 出版日期 | 2015 |
| 卷号 | 5页码:17634 |
| 英文摘要 | Hydrogen-related defects play crucial roles in determining physical properties of their host oxides. In this work, we report our systematic experimental and theoretical (based on density functional theory) studies of the defect states formed in hydrogenated-rutile TiO2 in gaseous H-2 and atomic H. In gas-hydrogenated TiO2, the incorporated hydrogen tends to occupy the oxygen vacancy site and negatively charged. The incorporated hydrogen takes the interstitial position in atom-hydrogenated TiO2, forming a weak O-H bond with the closest oxygen ion, and becomes positive. Both states of hydrogen affect the electronic structure of TiO2 mainly through changes of Ti 3d and O 2p states instead of the direct contributions of hydrogen. The resulted electronic structures of the hydrogenated TiO2 are manifested in modifications of the electrical and optical properties that will be useful for the design of new materials capable for green energy economy. |
| 学科主题 | Science & Technology - Other Topics |
| 类目[WOS] | Multidisciplinary Sciences |
| 收录类别 | SCI |
| WOS记录号 | WOS:000365640500001 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/228803]  |
| 专题 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Mo, LB,Wang, Y,Bai, Y,et al. Hydrogen Impurity Defects in Rutile TiO2[J]. SCIENTIFIC REPORTS,2015,5:17634. |
| APA | Mo, LB.,Wang, Y.,Bai, Y.,Xiang, QY.,Li, Q.,...&王焕华.(2015).Hydrogen Impurity Defects in Rutile TiO2.SCIENTIFIC REPORTS,5,17634. |
| MLA | Mo, LB,et al."Hydrogen Impurity Defects in Rutile TiO2".SCIENTIFIC REPORTS 5(2015):17634. |
入库方式： OAI收割
来源：高能物理研究所
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