期刊
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 42, 期 8, 页码 4966-4976出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2016.06.077
关键词
TiO2; Codoping; Photocatalytic water splitting for hydrogen generation; Density functional theory
资金
- National Natural Science Foundation of China [11447030, 51572219]
- Project of Natural Science Foundation of Shaanxi Province of China [2016JQ1038, 2015JM1018]
- Scientific Research Program - Shaanxi Provincial Education Department of China [15JK1714]
- Science Foundation of Northwest University of China [14NW23]
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据