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 language | English |
|---|---|
| Pages (from-to) | 444-452 |
| Number of pages | 9 |
| Journal | Journal of Alloys and Compounds |
| Volume | 653 |
| DOIs | |
| Publication status | Published - Dec 25 2015 |
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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 journal › Article
}
TY - JOUR
T1 - Effect of alloying elements on hydrogen absorption properties of palladium-based solid solution alloys
AU - Yayama, Tomoe
AU - Ishimoto, Takayoshi
AU - Koyama, Michihisa
PY - 2015/12/25
Y1 - 2015/12/25
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84941920803&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84941920803&partnerID=8YFLogxK
U2 - 10.1016/j.jallcom.2015.09.038
DO - 10.1016/j.jallcom.2015.09.038
M3 - Article
AN - SCOPUS:84941920803
VL - 653
SP - 444
EP - 452
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
SN - 0925-8388
ER -