First-principles calculations of Pd/Au(100) interfaces with adsorbates

被引：0

作者：

Tanaka, Shingo ^{[1
]}

Taguchi, Noboru ^{[2
]}

Akita, Tomoki ^{[1
]}

Hori, Fuminobu ^{[2
]}

Kohyama, Masanori ^{[1
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Res Inst Ubiquitous Energy Devices, 1-8-31 Midorigaoka, Osaka 5638577, Japan

[2] Osaka Prefecture Univ, Dept Mat Sci, Osaka 599-8531, Japan

来源：

THEORY, MODELING AND NUMERICAL SIMULATION OF MULTI-PHYSICS MATERIALS BEHAVIOR | 2008年 / 139卷

基金：

日本学术振兴会;

关键词：

first-principles calculation; interface; reactivity; Au; Pd;

D O I：

10.4028/www.scientific.net/SSP.139.47

中图分类号：

O3 [力学];

学科分类号：

08 ; 0801 ;

摘要：

Atomic and electronic structures of H-adsorbed Pd overlayers on Au(100) substrates have been studied by first-principles calculations. The geometric strain effects change the electronic structure and local reactivity of the surface. The lattice strained Pd overlayers on Au surfaces have larger adsorption energies for atomic hydrogen than the unstrained Pd slabs. Adsorption energies for several adsorption sites on the models with different numbers of Pd overlayers have been analyzed from the viewpoints of strains and H-Pd and H-substrate interactions.

引用

页码：47 / +

页数：3

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