Theoretical investigations of hydrogen absorption in the A15 intermetallics Ti3Sb and Ti3Ir-Reference-Cited by-同舟云学术

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

Published:2021-10-18 Issue:10-12 Volume:76 Page:819-826
ISSN:0932-0776
Container-title:Zeitschrift für Naturforschung B
language:en
Short-container-title:

Author:

Miller Gordon J.¹,Dissanayaka Mudiyanselage Ranuri S.²,Xie Weiwei²

Affiliation:

1. Department of Chemistry , Iowa State University , Ames , IA 50011 , USA

2. Department of Chemistry and Chemical Biology , Rutgers University , Piscataway , NJ 08854 , USA

Abstract

Abstract 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.

Publisher

Walter de Gruyter GmbH

Subject

General Chemistry

Link

https://www.degruyter.com/document/doi/10.1515/znb-2021-0137/pdf

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