Structure, stability and visible light adsorption properties of N-doped anatase TiO 2 for photocatalytic H 2 production from DFT calculations

Philippe Sautet*, Moussab Harb, Pascal Raybaud

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review


The extension of absorption properties of TiO 2 photocatalytic materials to the visible part of the solar spectrum is of major importance for energy applications, eg in the photochemical water splitting reaction for hydrogen production. We carry out a systematic study of N-doped anatase TiO 2 material with density functional theory using the range separated HSE06 functional. The thermodynamic stability is studied as a function of the oxygen chemical potential in relation with the chemical doping agents (H 2, NH 3 and H 2H 4). Diamagnetic dispersed substitutional N species with an associated half concentration of O vacancies appear as the configuration favored for NH 3 or H 2H 4. The electronic analysis reveals a band gap narrowing of 0.6 eV from delocalized impurity states at the top of the valence band of TiO 2. The calculated UV-visible absorption spectra demonstrates that these diamagnetic dispersed N species with O-vacancy are at the origin of the enhanced optical absorption in N-doped TiO 2 under visible-light irradiation observed experimentally.

Original languageEnglish (US)
JournalACS National Meeting Book of Abstracts
StatePublished - Dec 1 2011
Event242nd ACS National Meeting and Exposition - Denver, CO, United States
Duration: Aug 28 2011Sep 1 2011

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)


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