Adsorption and diffusion property of a hydrogen atom on a Pd3Ag(111) surface

被引：12

作者：

Ozawa, N. ^{[1
]}

Arboleda, N. B., Jr. ^{[1
,2
]}

Nakanishi, H. ^{[1
]}

Shimoji, N. ^{[1
]}

Kasai, H. ^{[1
]}

机构：

[1] Osaka Univ, Div Precis Sci & Technol & Appl Phys, Suita, Osaka 5650871, Japan

[2] De La Salle Univ, Dept Phys, CENSER, Coll Sci, Manila, Philippines

来源：

SURFACE AND INTERFACE ANALYSIS | 2008年 / 40卷 / 6-7期

关键词：

density functional calculations; hydrogen atom; metallic surfaces; diffusion; quantum states;

D O I：

10.1002/sia.2826

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The behavior of a hydrogen atom on a Pd(3)Ag(l 11) 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 fcc hollow site surrounded by three Pd atoms. Moreover, activation energies for the diffusion of the hydrogen atom on the whole Pd(3)Ag(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. Copyright (C) 2008 John Wiley & Sons, Ltd.

引用

页码：1108 / 1112

页数：5

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