open access

https://hdl.handle.net/2115/78014

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

英語

Hydrogen economy

2019-05-16

Wiley-Blackwell

ChemPhysChem

20(10)

1369-1375

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.

学術雑誌論文

Accepted Manuscript

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.

1439-4235

AA11492321