The electronic structure, optical absorption and photocatalytic water splitting of (Fe plus Ni)-codoped TiO2: A DFT + U study
文献类型：期刊论文
| 作者 | Lin, Yanming1; Jiang, Zhenyi1; Zhu, Chaoyuan2,3; Zhang, Ruiqin4; Hu, Xiaoyun5; Zhang, Xiaodong1; Zhu, Haiyan1; Lin, Sheng Hsien2,3,6 |
| 刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| 出版日期 | 2017-02-23 |
| 卷号 | 42页码:4966-4976 |
| 关键词 | TiO2 Codoping Photocatalytic water splitting for hydrogen generation Density functional theory |
| ISSN号 | 0360-3199 |
| DOI | 10.1016/j.ijhydene.2016.06.077 |
| 英文摘要 | The electronic and optical properties of Fe or/and Ni (co)doped anatase and rutile TiO2 were investigated using the spin-polarized density functional theory. Our calculated results indicate that the synergistic effect of (Fe + Ni) codoping can lead to a band gap narrowing and the hybridized states of Fe 3d and Ni 3d appearing in the forbidden gap, which enhances greatly the optical absorption of TiO2 nanomaterials from the ultraviolet-light to the infrared-light region and reduces the recombination of photogenerated electron hole pairs. In particular, (Fe + Ni) codoping can improve greatly the infrared-light absorption of TiO2 nanomaterials. Furthermore, the researches of electronegativity show that (Fe + Ni)codoped TiO2 system has a stronger redox power for hydrogen generation by photo catalytic water splitting compared with pure, Fe-doped, and Ni-doped TiO2 systems. These results lead to an outstanding solar energy photocatalytic water splitting for hydrogen generation in (Fe + Ni)-codoped TiO2 photocatalyst. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. |
| WOS关键词 | NI-DOPED TIO2 ; CODOPED TIO2 ; AB-INITIO ; 1ST-PRINCIPLES CALCULATIONS ; HYDROGEN-PRODUCTION ; RUTILE TIO2 ; ANATASE ; NANOPARTICLES ; FE ; DEGRADATION |
| 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] |
| WOS研究方向 | Chemistry ; Electrochemistry ; Energy & Fuels |
| 语种 | 英语 |
| WOS记录号 | WOS:000403852600024 |
| 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 |
| 源URL | [http://119.78.100.186/handle/113462/45070]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Lin, Yanming |
| 作者单位 | 1.Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R China 2.Natl Chiao Tung Univ, Inst Mol Sci, Dept Appl Chem, Hsinchu 30050, Taiwan 3.Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 30050, Taiwan 4.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China 5.Northwest Univ, Dept Phys, Xian 710069, Peoples R China 6.Acad Sinica, Inst Atom & Mol Sci, Taipei 106, Taiwan |
| 推荐引用方式 GB/T 7714 | Lin, Yanming,Jiang, Zhenyi,Zhu, Chaoyuan,et al. The electronic structure, optical absorption and photocatalytic water splitting of (Fe plus Ni)-codoped TiO2: A DFT + U study[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2017,42:4966-4976. |
| APA | Lin, Yanming.,Jiang, Zhenyi.,Zhu, Chaoyuan.,Zhang, Ruiqin.,Hu, Xiaoyun.,...&Lin, Sheng Hsien.(2017).The electronic structure, optical absorption and photocatalytic water splitting of (Fe plus Ni)-codoped TiO2: A DFT + U study.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,42,4966-4976. |
| MLA | Lin, Yanming,et al."The electronic structure, optical absorption and photocatalytic water splitting of (Fe plus Ni)-codoped TiO2: A DFT + U study".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 42(2017):4966-4976. |
入库方式： OAI收割
来源：近代物理研究所
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