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

• Watanabe, Takumi

• Kunisada, Yuji

• Sakaguchi, Norihito

抄録

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.

収録刊行物

• ChemPhysChem

  ChemPhysChem 20 (10), 1369-1375, 2019-05-16

  Wiley-Blackwell

キーワード

• Hydrogen absorption
• Ceramics materials
• Density functional theory
• anionic defects
• Hydrogen economy

詳細情報

• CRID: 1050848249717130368
• NII論文ID: 120006844534
• NII書誌ID: AA11492321
• DOI: 10.1002/cphc.201801091
• ISSN: 14397641
• ISSN: 14394235
• HANDLE: 2115/78014
• Web Site: https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fcphc.201801091
• Web Site: https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.201801091
• Web Site: https://onlinelibrary.wiley.com/doi/full-xml/10.1002/cphc.201801091
• 本文言語コード: en
• 資料種別: journal article
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