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

Takahiro Mishima; Motohide Matsuda; Michihiro Miyake

doi:10.1016/j.apcata.2007.03.017

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 journal › Article › peer-review

57 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	77-82
Number of pages	6
Journal	Applied Catalysis A: General
Volume	324
Issue number	1-2
DOIs	https://doi.org/10.1016/j.apcata.2007.03.017
Publication status	Published - May 17 2007

Keywords

Photocatalyst
Visible-light irradiation
ZrON

ASJC Scopus subject areas

Catalysis
Process Chemistry and Technology

Access to Document

10.1016/j.apcata.2007.03.017

Cite this

@article{dd4ca541ab5d402ca0d43363abde614b,

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

abstract = "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.",

keywords = "Photocatalyst, Visible-light irradiation, ZrON",

author = "Takahiro Mishima and Motohide Matsuda and Michihiro Miyake",

note = "Funding Information: This work was partly supported by the Okayama University 21st Century COE Program “Strategic Solid Waste Management for Sustainable Society”.",

year = "2007",

month = may,

day = "17",

doi = "10.1016/j.apcata.2007.03.017",

language = "English",

volume = "324",

pages = "77--82",

journal = "Applied Catalysis A: General",

issn = "0926-860X",

publisher = "Elsevier",

number = "1-2",

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T1 - Visible-light photocatalytic properties and electronic structure of Zr-based oxynitride, Zr2ON2, derived from nitridation of ZrO2

AU - Mishima, Takahiro

AU - Matsuda, Motohide

AU - Miyake, Michihiro

N1 - Funding Information: This work was partly supported by the Okayama University 21st Century COE Program “Strategic Solid Waste Management for Sustainable Society”.

PY - 2007/5/17

Y1 - 2007/5/17

N2 - 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.

AB - 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.

KW - Photocatalyst

KW - Visible-light irradiation

KW - ZrON

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