Effect of alloying elements on hydrogen absorption properties of palladium-based solid solution alloys

Tomoe Yayama, Takayoshi Ishimoto, Michihisa Koyama

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The hydrogen absorption energy and the density of states (DOS) are calculated based on the density functional theory to study the effect of alloying elements on the properties of Pd-M solid solution alloys (M = Rh, Pd, Ag, Ir, Pt, Au). The calculated H absorption energy shows a dependence on the identity of the alloying elements and the trend indicates a correlation with experimental result. The calculation results suggest that the local environment surrounding the H atoms strongly affects the H absorption energy. That is, the first nearest-neighbors of the H atom determine the stability of the system and this implies that H absorption capacity of the entire alloys attributes to the atomic-scale configurations. The DOS provides a good explanation of these observations. Hybridization between the nearest-neighbor metals and H shows evidence of the contribution of the local environment. Furthermore, the elemental dependence of the H absorption energy for each alloy is explained by the DOS near the Fermi energy, which is found to influence the stability of H absorption.

Original languageEnglish
Pages (from-to)444-452
Number of pages9
JournalJournal of Alloys and Compounds
Volume653
DOIs
Publication statusPublished - Dec 25 2015

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Palladium
Alloying elements
Hydrogen
Solid solutions
Atoms
Fermi level
Density functional theory
Metals

All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

Effect of alloying elements on hydrogen absorption properties of palladium-based solid solution alloys. / Yayama, Tomoe; Ishimoto, Takayoshi; Koyama, Michihisa.

In: Journal of Alloys and Compounds, Vol. 653, 25.12.2015, p. 444-452.

Research output: Contribution to journalArticle

Yayama, Tomoe ; Ishimoto, Takayoshi ; Koyama, Michihisa. / Effect of alloying elements on hydrogen absorption properties of palladium-based solid solution alloys. In: Journal of Alloys and Compounds. 2015 ; Vol. 653. pp. 444-452.
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