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Hydrogen Isotope Absorption in Unary Oxides and Nitrides with Anion Vacancies and Substitution

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Title: Hydrogen Isotope Absorption in Unary Oxides and Nitrides with Anion Vacancies and Substitution
Authors: Watanabe, Takumi Browse this author
Kunisada, Yuji Browse this author →KAKEN DB
Sakaguchi, Norihito Browse this author →KAKEN DB
Keywords: Hydrogen absorption
Ceramics materials
Density functional theory
anionic defects
Hydrogen economy
Issue Date: 16-May-2019
Publisher: Wiley-Blackwell
Journal Title: ChemPhysChem
Volume: 20
Issue: 10
Start Page: 1369
End Page: 1375
Publisher DOI: 10.1002/cphc.201801091
Abstract: The absorption states of hydrogen isotopes in various ceramic materials were investigated by density functional theory. For pristine ceramic materials, main-group oxides do not form any bond with a hydrogen atom. However, transition metal oxides form hydroxyl groups and absorb hydrogen atoms. Main-group and transition metal nitrides form ionic bonds between a hydrogen atom and the surrounded cation. For anion-deficient ceramic materials, hydrogen atoms are negatively charged because of excess electrons induced by anion vacancies, and ionic bonds form with the surrounded cation, which stabilizes the hydrogen absorption state. N substitutional doping into oxides introduces an electron hole, while O substitutional doping into the nitrides introduces an excess of electrons. Therefore, hydrogen isotopes form covalent bonds in N-substituted oxides, and form hydride ions in O-substituted nitrides. Thus, Al2O3, SiO2, CrN, and TiN are promising materials as hydrogen permeation barriers.
Rights: This is the peer reviewed version of the following article: T. Watanabe, Y. Kunisada, N. Sakaguchi, ChemPhysChem 2019, 20, 1369, which has been published in final form at This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
Type: article (author version)
Appears in Collections:エネルギー・マテリアル融合領域研究センター (Center for Advanced Research of Energy and Material) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 國貞 雄治

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