Activated non-dissociative adsorption on a compound surface: CO on NiAl(110)

Authors
Bihlmayer, G Eibler, R Podloucky, R
Citation
G. Bihlmayer et al., Activated non-dissociative adsorption on a compound surface: CO on NiAl(110), SURF SCI, 446(3), 2000, pp. 187-192
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
SURFACE SCIENCE
ISSN journal
00396028 → ACNP
Volume
446
Issue
3
Year of publication
2000
Pages
187 - 192
Database
ISI
SICI code
0039-6028(20000210)446:3<187:ANAOAC>2.0.ZU;2-1
Abstract
The experimentally observed large barrier of 0.67 eV for non-dissociative a dsorption of CO on NiAl(110) is investigated by an ab-initio method. The ad sorption process is modeled by moving CO in a quasistatic manner to the fou r high-symmetry adsorption sites of the NiAl(110) surface. A barrier of 0.4 3 eV is calculated for CO adsorption on the Ni-bridged site at a surface to C distance of 2.12 Angstrom which, according to analysis of the results, i s caused by the dominating repulsive interaction of Al sp states with the C O states. For the other adsorption sites studied, chemical bonding overcome s the repulsion. (C) 2000 Elsevier Science B.V. All rights reserved.