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

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

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

Detail(s)

Original languageEnglish
Pages (from-to)4966-4976
Journal / PublicationInternational Journal of Hydrogen Energy
Volume42
Issue number8
Publication statusPublished - 23 Feb 2017

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.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review