Enhanced optical absorption and photocatalytic activity of anatase TiO2 through C-Nd-codoped: A DFT plus U calculations
文献类型：期刊论文
| 作者 | Shi, Hailong1,2; Lin, Yanming1; Jiang, Zhenyi1; Su, Yunlong1,2; Ding, Xu1,2; Zhang, Xiaodong1; Zhu, Haiyan1; Zhang, Ruiqin3 |
| 刊名 | JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
 |
| 出版日期 | 2017-10-01 |
| 卷号 | 109页码:70-77 |
| 关键词 | TiO2 Density functional theory plus U Optical absorption Photocatalysis |
| ISSN号 | 0022-3697 |
| DOI | 10.1016/j.jpcs.2017.05.014 |
| 英文摘要 | The electronic and optical properties are investigated using density functional theory plus U approach in C-Nd monodoped and codoped anatase TiO2. The calculated results indicate that C dopant can enhance the intensity of optical absorption and Nd dopant can extend the optical absorption range into the whole visible spectrum in C-Nd-codoped anatase TiO2, and the Nd 4f states can effectively reduce the recombination of photo-excited electron-hole pairs thus achieving higher visible light photocatalytic activity for hydrogen production by water splitting than pure TiO2. Moreover, we also study the effects of doping concentration and impurity distance in C-Nd-codoped anatase TiO2 system, finding that the higher doping concentration, the stronger absorption activity, and absorption activity increases with the shortness of impurity distance due to the assemblage of impurity states. |
| WOS关键词 | DOPED TIO2 ; VISIBLE-LIGHT ; 1ST-PRINCIPLES CALCULATIONS ; ELECTRONIC-PROPERTIES ; WATER ; NANOPARTICLES ; DEGRADATION ; PHOTOLUMINESCENCE ; NANOTUBES ; HYDROGEN |
| 资助项目 | National Natural Science Foundation of China[11447030] ; National Natural Science Foundation of China[51572219] ; Project of Natural Science Foundation of Shaanxi Province of China[2016JQ1038] ; Project of Natural Science Foundation of Shaanxi Province of China[2015JM1018] ; Scientific Research Program - Shaanxi Provincial Education Department of China[15JK1714] ; Science Foundation of Northwest University of China[14NW23] ; Double First-class University Construction Project of Northwest University |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000404698000010 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | National Natural Science Foundation of China ; Project of Natural Science Foundation of Shaanxi Province of China ; Scientific Research Program - Shaanxi Provincial Education Department of China ; Science Foundation of Northwest University of China ; Double First-class University Construction Project of Northwest University |
| 源URL | [http://119.78.100.186/handle/113462/45156]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Lin, Yanming; Jiang, Zhenyi |
| 作者单位 | 1.Northwest Univ Xian, Shaanxi Key Lab Theoret Phys Frontiers, Inst Modern Phys, Xian 710069, Peoples R China 2.Northwest Univ Xian, Dept Phys, Xian 710069, Peoples R China 3.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shi, Hailong,Lin, Yanming,Jiang, Zhenyi,et al. Enhanced optical absorption and photocatalytic activity of anatase TiO2 through C-Nd-codoped: A DFT plus U calculations[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2017,109:70-77. |
| APA | Shi, Hailong.,Lin, Yanming.,Jiang, Zhenyi.,Su, Yunlong.,Ding, Xu.,...&Zhang, Ruiqin.(2017).Enhanced optical absorption and photocatalytic activity of anatase TiO2 through C-Nd-codoped: A DFT plus U calculations.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,109,70-77. |
| MLA | Shi, Hailong,et al."Enhanced optical absorption and photocatalytic activity of anatase TiO2 through C-Nd-codoped: A DFT plus U calculations".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 109(2017):70-77. |
入库方式： OAI收割
来源：近代物理研究所
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