Adsorption and diffusion property of a hydrogen atom on a Pd 3Ag(111) surface

N. Ozawa; N. B. Arboleda; H. Nakanishi; N. Shimoji; H. Kasai

doi:10.1002/sia.2826

Adsorption and diffusion property of a hydrogen atom on a Pd ₃Ag(111) surface

N. Ozawa, N. B. Arboleda, H. Nakanishi, N. Shimoji, H. Kasai

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

15 Citations (Scopus)

Abstract

The behavior of a hydrogen atom on a Pd₃Ag(111) surface is investigated by calculating the quantum states of the hydrogen atom via the first principles calculation methods. The calculation results show that the ground state wave function for the motion of hydrogen atom is localized on the fee hollow site surrounded by three Pd atoms. Moreover, activation energies for the diffusion of the hydrogen atom on the whole Pd₃Ag(111) surface are estimated as 394 and 520 meV via quantum and classical methods, respectively. Compared with our previous study on the behavior of hydrogen atom on the Pd(111) surface, the adsorption energy of hydrogen atom becomes smaller, while the activation energy becomes larger as a result of Ag alloying.

Original language	English
Pages (from-to)	1108-1112
Number of pages	5
Journal	Surface and Interface Analysis
Volume	40
Issue number	6-7
DOIs	https://doi.org/10.1002/sia.2826
Publication status	Published - 2008 Jun
Externally published	Yes

Keywords

Density functional calculations
Diffusion
Hydrogen atom
Metallic surfaces
Quantum states

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

Access to Document

10.1002/sia.2826

Cite this

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abstract = "The behavior of a hydrogen atom on a Pd3Ag(111) surface is investigated by calculating the quantum states of the hydrogen atom via the first principles calculation methods. The calculation results show that the ground state wave function for the motion of hydrogen atom is localized on the fee hollow site surrounded by three Pd atoms. Moreover, activation energies for the diffusion of the hydrogen atom on the whole Pd3Ag(111) surface are estimated as 394 and 520 meV via quantum and classical methods, respectively. Compared with our previous study on the behavior of hydrogen atom on the Pd(111) surface, the adsorption energy of hydrogen atom becomes smaller, while the activation energy becomes larger as a result of Ag alloying.",

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T1 - Adsorption and diffusion property of a hydrogen atom on a Pd 3Ag(111) surface

AU - Ozawa, N.

AU - Arboleda, N. B.

AU - Nakanishi, H.

AU - Shimoji, N.

AU - Kasai, H.

PY - 2008/6

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N2 - The behavior of a hydrogen atom on a Pd3Ag(111) surface is investigated by calculating the quantum states of the hydrogen atom via the first principles calculation methods. The calculation results show that the ground state wave function for the motion of hydrogen atom is localized on the fee hollow site surrounded by three Pd atoms. Moreover, activation energies for the diffusion of the hydrogen atom on the whole Pd3Ag(111) surface are estimated as 394 and 520 meV via quantum and classical methods, respectively. Compared with our previous study on the behavior of hydrogen atom on the Pd(111) surface, the adsorption energy of hydrogen atom becomes smaller, while the activation energy becomes larger as a result of Ag alloying.

AB - The behavior of a hydrogen atom on a Pd3Ag(111) surface is investigated by calculating the quantum states of the hydrogen atom via the first principles calculation methods. The calculation results show that the ground state wave function for the motion of hydrogen atom is localized on the fee hollow site surrounded by three Pd atoms. Moreover, activation energies for the diffusion of the hydrogen atom on the whole Pd3Ag(111) surface are estimated as 394 and 520 meV via quantum and classical methods, respectively. Compared with our previous study on the behavior of hydrogen atom on the Pd(111) surface, the adsorption energy of hydrogen atom becomes smaller, while the activation energy becomes larger as a result of Ag alloying.

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KW - Metallic surfaces

KW - Quantum states

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