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

Yanming Lin*, Zhenyi Jiang, Chao Yuan Zhu, Ruiqin Zhang, Xiaoyun Hu, Xiaodong Zhang, Haiyan Zhu, Sheng Hsien Lin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


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.
Original languageEnglish
Pages (from-to)4966-4976
Number of pages11
JournalInternational Journal of Hydrogen Energy
Issue number8
StatePublished - 23 Feb 2017


  • TiO2
  • Codoping
  • Photocatalytic water splitting for hydrogen generation
  • Density functional theory

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