期刊
SURFACE SCIENCE
卷 525, 期 1-3, 页码 107-118出版社
ELSEVIER
DOI: 10.1016/S0039-6028(02)02550-5
关键词
density functional calculations; low index single crystal surfaces; chemisorption; surface stress; copper; hydrogen atom
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.
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