First-principles study of hydrogen vacancies in sodium alanate with Ti substitution

Hao Wang, Akinori Tezuka, Hiroshi Ogawa, Tamio Ikeshoji

Research output: Contribution to journalArticlepeer-review

Abstract

In order to clarify the effect of hydrogen vacancies on the stability and structure of sodium alanate, NaAlH4, with and without Ti substitution for Al, first-principles electronic structure calculations were carried out. The relative thermodynamic stability of the Ti dopant and the H vacancy in a supercell was obtained. For the Ti-doped Na16Al16H 64 supercell calculations, it was preferable to perform the initial substitution with a cluster of TiAlHn. We showed that substitution of a Ti atom for an Al atom in Na16Al15TiH63 with H vacancies increases the stability of the structure. A density of states analysis revealed weakening of the bond strength corresponding to increase in the bond length.

Original languageEnglish
Article number205503
JournalJournal of Physics Condensed Matter
Volume22
Issue number20
DOIs
Publication statusPublished - 2010
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Fingerprint

Dive into the research topics of 'First-principles study of hydrogen vacancies in sodium alanate with Ti substitution'. Together they form a unique fingerprint.

Cite this