Evaluation of terminal composition of palladium-silver hydrides in plateau region by electronic structure calculations

Masanori Hara; Hiroto Fujinami; Satoshi Akamaru; Norio Nunomura; Kuniaki Watanabe; Katsuhiko Nishimura; Masao Matsuyama

doi:10.1016/j.jallcom.2013.03.095

Evaluation of terminal composition of palladium-silver hydrides in plateau region by electronic structure calculations

Masanori Hara^*, Hiroto Fujinami, Satoshi Akamaru, Norio Nunomura, Kuniaki Watanabe, Katsuhiko Nishimura, Masao Matsuyama

^*Corresponding author for this work

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

4 Scopus citations

Abstract

The electronic structures of palladium, palladium-silver alloys (Pd-Ag) and their hydrides were calculated to evaluate the terminal composition in the plateau region in the pressure-composition isotherm. The electronic structures were calculated by the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA), MACHIKANEYAMA 2002 developed by Akai. The Fermi level of palladium at various hydrogen contents moved to the edge of the d-band with increasing the hydrogen content and the Fermi level of PdH_0.6 reached the edge of the d-band. This hydrogen composition, [H]/[Pd] = 0.6, agreed well with the terminal composition in the plateau region. The Fermi level of Pd-Ag was similarly lifted up to the edge of the d-band with increasing the hydrogen content. The terminal compositions in isotherms of Pd-Ag alloys were estimated from the Fermi level position and the density of states at the Fermi level. The estimated compositions agreed with those experimentally obtained. Therefore, the terminal composition in the plateau region in the pressure-composition isotherms of Pd-Ag alloys could be evaluated by using with the KKR-CPA method.

Original language	English
Pages (from-to)	S202-S206
Journal	Journal of Alloys and Compounds
Volume	580
Issue number	SUPPL1
DOIs	https://doi.org/10.1016/j.jallcom.2013.03.095
State	Published - 2013

Keywords

KKR-CPA
Pd-Ag
Plateau region
Terminal composition

ASJC Scopus subject areas

Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/j.jallcom.2013.03.095

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@article{8edaa8f17771429aa22a1969b15e691f,

title = "Evaluation of terminal composition of palladium-silver hydrides in plateau region by electronic structure calculations",

abstract = "The electronic structures of palladium, palladium-silver alloys (Pd-Ag) and their hydrides were calculated to evaluate the terminal composition in the plateau region in the pressure-composition isotherm. The electronic structures were calculated by the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA), MACHIKANEYAMA 2002 developed by Akai. The Fermi level of palladium at various hydrogen contents moved to the edge of the d-band with increasing the hydrogen content and the Fermi level of PdH0.6 reached the edge of the d-band. This hydrogen composition, [H]/[Pd] = 0.6, agreed well with the terminal composition in the plateau region. The Fermi level of Pd-Ag was similarly lifted up to the edge of the d-band with increasing the hydrogen content. The terminal compositions in isotherms of Pd-Ag alloys were estimated from the Fermi level position and the density of states at the Fermi level. The estimated compositions agreed with those experimentally obtained. Therefore, the terminal composition in the plateau region in the pressure-composition isotherms of Pd-Ag alloys could be evaluated by using with the KKR-CPA method.",

keywords = "KKR-CPA, Pd-Ag, Plateau region, Terminal composition",

author = "Masanori Hara and Hiroto Fujinami and Satoshi Akamaru and Norio Nunomura and Kuniaki Watanabe and Katsuhiko Nishimura and Masao Matsuyama",

note = "Funding Information: This research was supported by Grant-in-Aid for Scientific Research (C), KAKENHI 23560830.",

year = "2013",

doi = "10.1016/j.jallcom.2013.03.095",

language = "英語",

volume = "580",

pages = "S202--S206",

journal = "Journal of Alloys and Compounds",

issn = "0925-8388",

publisher = "Elsevier B.V.",

number = "SUPPL1",

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TY - JOUR

T1 - Evaluation of terminal composition of palladium-silver hydrides in plateau region by electronic structure calculations

AU - Hara, Masanori

AU - Fujinami, Hiroto

AU - Akamaru, Satoshi

AU - Nunomura, Norio

AU - Watanabe, Kuniaki

AU - Nishimura, Katsuhiko

AU - Matsuyama, Masao

N1 - Funding Information: This research was supported by Grant-in-Aid for Scientific Research (C), KAKENHI 23560830.

PY - 2013

Y1 - 2013

N2 - The electronic structures of palladium, palladium-silver alloys (Pd-Ag) and their hydrides were calculated to evaluate the terminal composition in the plateau region in the pressure-composition isotherm. The electronic structures were calculated by the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA), MACHIKANEYAMA 2002 developed by Akai. The Fermi level of palladium at various hydrogen contents moved to the edge of the d-band with increasing the hydrogen content and the Fermi level of PdH0.6 reached the edge of the d-band. This hydrogen composition, [H]/[Pd] = 0.6, agreed well with the terminal composition in the plateau region. The Fermi level of Pd-Ag was similarly lifted up to the edge of the d-band with increasing the hydrogen content. The terminal compositions in isotherms of Pd-Ag alloys were estimated from the Fermi level position and the density of states at the Fermi level. The estimated compositions agreed with those experimentally obtained. Therefore, the terminal composition in the plateau region in the pressure-composition isotherms of Pd-Ag alloys could be evaluated by using with the KKR-CPA method.

AB - The electronic structures of palladium, palladium-silver alloys (Pd-Ag) and their hydrides were calculated to evaluate the terminal composition in the plateau region in the pressure-composition isotherm. The electronic structures were calculated by the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA), MACHIKANEYAMA 2002 developed by Akai. The Fermi level of palladium at various hydrogen contents moved to the edge of the d-band with increasing the hydrogen content and the Fermi level of PdH0.6 reached the edge of the d-band. This hydrogen composition, [H]/[Pd] = 0.6, agreed well with the terminal composition in the plateau region. The Fermi level of Pd-Ag was similarly lifted up to the edge of the d-band with increasing the hydrogen content. The terminal compositions in isotherms of Pd-Ag alloys were estimated from the Fermi level position and the density of states at the Fermi level. The estimated compositions agreed with those experimentally obtained. Therefore, the terminal composition in the plateau region in the pressure-composition isotherms of Pd-Ag alloys could be evaluated by using with the KKR-CPA method.

KW - KKR-CPA

KW - Pd-Ag

KW - Plateau region

KW - Terminal composition

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U2 - 10.1016/j.jallcom.2013.03.095

DO - 10.1016/j.jallcom.2013.03.095

M3 - 学術論文

AN - SCOPUS:84886600104

SN - 0925-8388

VL - 580

SP - S202-S206

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

IS - SUPPL1

ER -

Evaluation of terminal composition of palladium-silver hydrides in plateau region by electronic structure calculations

Abstract

Keywords

ASJC Scopus subject areas

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