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Hydrogen Isotope Absorption in Unary Oxides and Nitrides with Anion Vacancies and Substitution
| 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 https://doi.org/10.1002/cphc.201801091. 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) |
| URI: | http://hdl.handle.net/2115/78014 |
| 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)
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Submitter: 國貞 雄治
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