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

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

doi:https://doi.org/10.1515/znb-2021-0137

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

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

School of Arts and Sciences, Chemistry & Chemical Biology

Rutgers, The State University

Research output: Contribution to journal › Article › peer-review

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.

Original language	American English
Pages (from-to)	819-826
Number of pages	8
Journal	Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
Volume	76
Issue number	10
DOIs	https://doi.org/10.1515/znb-2021-0137
State	Published - Nov 1 2021

ASJC Scopus subject areas

Chemistry(all)

Keywords

A15 compounds
electronic structure
hydrides
intermetallic compounds

Access to Document

https://doi.org/10.1515/znb-2021-0137

Cite this

@article{9e38bdc1e5d445e3bfe0c3d008031109,

title = "Theoretical investigations of hydrogen absorption in the A15 intermetallics Ti3Sb and Ti3Ir",

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. ",

keywords = "A15 compounds, electronic structure, hydrides, intermetallic compounds",

author = "Miller, {Gordon J.} and {Dissanayaka Mudiyanselage}, {Ranuri S.} and Weiwei Xie",

note = "Funding Information: This project was supported by Beckman Young Investigator Award. Publisher Copyright: {\textcopyright} 2021 Gordon J. Miller et al.",

year = "2021",

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AU - Miller, Gordon J.

AU - Dissanayaka Mudiyanselage, Ranuri S.

AU - Xie, Weiwei

PY - 2021/11/1

Y1 - 2021/11/1

N2 - 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.

AB - 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.

KW - A15 compounds

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KW - hydrides

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