The electronic structure, optical absorption and photocatalytic water splitting of (Fe + Ni)-codoped TiO2: A DFT + U study

Yanming Lin; Zhenyi Jiang; Chaoyuan Zhu; Ruiqin Zhang; Xiaoyun Hu; Xiaodong Zhang; Haiyan Zhu; Sheng Hsien Lin

doi:10.1016/j.ijhydene.2016.06.077

Author(s)

Yanming Lin
Zhenyi Jiang
Chaoyuan Zhu
Xiaoyun Hu
Xiaodong Zhang
Haiyan Zhu
Sheng Hsien Lin

Detail(s)

Original language	English
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)

DOI	DOI https://doi.org/10.1016/j.ijhydene.2016.06.077 Final Published version
	Check@CityULib
Link to Scopus	https://www.scopus.com/record/display.uri?eid=2-s2.0-85012866632&origin=recordpage
Permanent Link	https://scholars.cityu.edu.hk/en/publications/publication(76f800c3-0ce0-44f7-9c46-d6a48c9bbd7f).html

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)

[ RIS ] [ BibTeX ]

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.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

Lin, Y, Jiang, Z, Zhu, C, Zhang, R, Hu, X, Zhang, X, Zhu, H & Lin, SH 2017, 'The electronic structure, optical absorption and photocatalytic water splitting of (Fe + Ni)-codoped TiO₂: A DFT + U study', International Journal of Hydrogen Energy, vol. 42, no. 8, pp. 4966-4976. https://doi.org/10.1016/j.ijhydene.2016.06.077

Lin, Y., Jiang, Z., Zhu, C., Zhang, R., Hu, X., Zhang, X., Zhu, H., & Lin, S. H. (2017). The electronic structure, optical absorption and photocatalytic water splitting of (Fe + Ni)-codoped TiO₂: A DFT + U study. International Journal of Hydrogen Energy, 42(8), 4966-4976. https://doi.org/10.1016/j.ijhydene.2016.06.077

Lin Y, Jiang Z, Zhu C, Zhang R, Hu X, Zhang X et al. The electronic structure, optical absorption and photocatalytic water splitting of (Fe + Ni)-codoped TiO₂: A DFT + U study. International Journal of Hydrogen Energy. 2017 Feb 23;42(8):4966-4976. doi: 10.1016/j.ijhydene.2016.06.077

Lin, Yanming ; Jiang, Zhenyi ; Zhu, Chaoyuan et al. / The electronic structure, optical absorption and photocatalytic water splitting of (Fe + Ni)-codoped TiO₂ : A DFT + U study. In: International Journal of Hydrogen Energy. 2017 ; Vol. 42, No. 8. pp. 4966-4976.

The electronic structure, optical absorption and photocatalytic water splitting of (Fe + Ni)-codoped TiO2 : A DFT + U study