Theoretical investigations of hydrogen absorption in the A15 intermetallics Ti3Sb and Ti3Ir

Gordon J. Miller, Ranuri S. Dissanayaka Mudiyanselage, Weiwei Xie

Research output: Contribution to journalArticlepeer-review


Ti3Sb and Ti3Ir adopt the A15 (Cr3Si type) structure and are reported to incorporate hydrogen atoms to an extent, respectively, of Ti3SbH∼3 and Ti3IrH3.8. First-principles electronic structure calculations were performed to identify factors contributing to the difference in maximum hydrogen composition for these two intermetallic compounds. Relative energies and changes in energy densities of states and crystal orbital Hamilton populations upon H insertion in the intermetallic compounds were examined. In both compounds, hydrogen atoms are attracted to [Ti4] tetrahedral interstitial sites over any others. The natures of metal-hydrogen and metalloid-hydrogen bonding and the effects of hydrogen insertion on metal-metal and metal-metalloid bonding have an influence on the maximum hydrogen contents for Ti3Sb and Ti3Ir.

Original languageAmerican English
Pages (from-to)819-826
Number of pages8
JournalZeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
Issue number10
StatePublished - Nov 1 2021

ASJC Scopus subject areas

  • Chemistry(all)


  • A15 compounds
  • electronic structure
  • hydrides
  • intermetallic compounds


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