Visible-light photocatalytic properties and electronic structure of Zr-based oxynitride, Zr2ON2, derived from nitridation of ZrO2

Takahiro Mishima, Motohide Matsuda, Michihiro Miyake

Research output: Contribution to journalArticlepeer-review

54 Citations (Scopus)


A new photocatalyst responsive to visible light was found in Zr-based oxynitrides derived from nitridation of ZrO2 in flowing NH3. Zr2ON2 with the bandgap of 2.6 eV functioned with irradiation of visible light, yielding H2 and O2 by water reduction and oxidation in the presence of sacrificial reagents, respectively. The Zr2ON2 was stable during the photocatalytic reaction. Calculation of electronic structure for the Zr2ON2, based on plane-wave-based density functional theory (DFT), gave information that the main components of valence and conduction bands were the O 2p, N 2p and Zr 4d atomic orbitals, and no isolated band existed within the bandgap. In this paper, the visible-light photocatalytic properties of Zr2ON2 are discussed in terms of the electronic band structure calculated.

Original languageEnglish
Pages (from-to)77-82
Number of pages6
JournalApplied Catalysis A: General
Issue number1-2
Publication statusPublished - May 17 2007


  • Photocatalyst
  • Visible-light irradiation
  • ZrON

ASJC Scopus subject areas

  • Catalysis
  • Process Chemistry and Technology


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