The electronic structure, optical absorption and photocatalytic water splitting of (Fe + Ni)-codoped TiO2 : A DFT + U study
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Author(s)
Detail(s)
Original language | English |
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Pages (from-to) | 4966-4976 |
Journal / Publication | International Journal of Hydrogen Energy |
Volume | 42 |
Issue number | 8 |
Publication status | Published - 23 Feb 2017 |
Link(s)
Abstract
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 photocatalytic 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.
Research Area(s)
- Codoping, Density functional theory, Photocatalytic water splitting for hydrogen generation, TiO2
Citation Format(s)
The electronic structure, optical absorption and photocatalytic water splitting of (Fe + Ni)-codoped TiO2: A DFT + U study. / Lin, Yanming; Jiang, Zhenyi; Zhu, Chaoyuan et al.
In: International Journal of Hydrogen Energy, Vol. 42, No. 8, 23.02.2017, p. 4966-4976.
In: International Journal of Hydrogen Energy, Vol. 42, No. 8, 23.02.2017, p. 4966-4976.
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review