Dissociative adsorption of hydrogen on strained Cu surfaces

被引：150

作者：

Sakong, S ^{[1
]}

Gross, A ^{[1
]}

机构：

[1] Tech Univ Munich, Dept Phys T30G, D-85747 Garching, Germany

来源：

SURFACE SCIENCE | 2003年 / 525卷 / 1-3期

关键词：

density functional calculations; low index single crystal surfaces; chemisorption; surface stress; copper; hydrogen atom;

D O I：

10.1016/S0039-6028(02)02550-5

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 adsorption and dissociation of hydrogen on strained clean and oxygen-covered Cu surfaces have been studied by calculations based on density functional theory within the generalized gradient approximation. On all surfaces we find an upshift of the surface d-band center upon lattice expansion. Still there is no general trend in the hydrogen adsorption energies at the high-symmetry sites and the dissociation barrier heights as a function of lattice strain for the low-index Cu surfaces in contrast to the predictions of the d-band model. It turns out that the adsorbate-induced change of the Cu local d-band density of states has to be taken into account in order to rationalize these results. As far as the oxygen-precovered Cu(100) surface is concerned, the strain-induced change in the hydrogen adsorption energies and dissociation barriers can simply be related to the increased hydrogen-oxygen distance upon lattice expansion. (C) 2002 Elsevier Science B.V, All rights reserved.

引用

页码：107 / 118

页数：12

共 41 条

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