The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study
文献类型：期刊论文
| 作者 | Lin, Yanming1; Jiang, Zhenyi1; Zhang, Ruiqin2; Zhu, Chaoyuan3,4; Hu, Xiaoyun5; Zhang, Xiaodong1; Zhu, Haiyan1 |
| 刊名 | JOURNAL OF CATALYSIS
 |
| 出版日期 | 2014 |
| 卷号 | 309页码:115-120 |
| 关键词 | Tio2 Codoping Visible-light Photocatalyst Density Functional Theory |
| ISSN号 | 0021-9517 |
| DOI | 10.1016/j.jcat.2013.07.016 |
| 文献子类 | Article |
| 英文摘要 | The geometrical, electronic, and optical properties of Sm-doped, N-doped, and (Sm,N)-codoped anatase TiO2 were successfully calculated and simulated using the spin-polarized density functional theory. The researches of geometrical structures show that (Sm,N) codoping leads to lattice distortion, which reduces the recombination of the photogenerated electron-hole pairs. Moreover, the calculated results indicate that the synergistic effects of (Sm,N) codoping can lead to an obvious band gap narrowing and a N 2p state appearing in the forbidden gap, which leads to a significant redshift of the optical absorption edge and enhances the photocatalytic activity of the (Sm,N)-codoped anatase TiO2. (C) 2013 Elsevier Inc. All rights reserved. |
| WOS关键词 | VISIBLE-LIGHT PHOTOCATALYSIS ; SI-DOPED TIO2 ; DFT PLUS U ; TITANIUM-DIOXIDE ; 1ST-PRINCIPLES CALCULATIONS ; DEFECT FORMATION ; NANOPARTICLES ; CARBON ; RUTILE |
| 语种 | 英语 |
| WOS记录号 | WOS:000330815400014 |
| 出版者 | ACADEMIC PRESS INC ELSEVIER SCIENCE |
| 源URL | [http://119.78.100.186/handle/113462/49327]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Jiang, Zhenyi |
| 作者单位 | 1.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 2.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China 3.Natl Chiao Tung Univ, Inst Mol Sci, Dept Appl Chem, Hsinchu 30050, Taiwan 4.Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 30050, Taiwan 5.NW Univ Xian, Dept Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lin, Yanming,Jiang, Zhenyi,Zhang, Ruiqin,et al. The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study[J]. JOURNAL OF CATALYSIS,2014,309:115-120. |
| APA | Lin, Yanming.,Jiang, Zhenyi.,Zhang, Ruiqin.,Zhu, Chaoyuan.,Hu, Xiaoyun.,...&Zhu, Haiyan.(2014).The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study.JOURNAL OF CATALYSIS,309,115-120. |
| MLA | Lin, Yanming,et al."The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study".JOURNAL OF CATALYSIS 309(2014):115-120. |
入库方式： OAI收割
来源：近代物理研究所
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