AN AB-INITIO STUDY OF ADSORBED CARBON-MONOXIDE ON A METAL-ELECTRODE BY CLUSTER MODEL

Authors
WATANABE K NAGASHIMA U HOSOYA H
Citation
K. Watanabe et al., AN AB-INITIO STUDY OF ADSORBED CARBON-MONOXIDE ON A METAL-ELECTRODE BY CLUSTER MODEL, Applied surface science, 75, 1994, pp. 121-124
Citations number
18
Categorie Soggetti
Physics, Condensed Matter","Chemistry Physical","Materials Science, Coatings & Films
Journal title
Applied surface science → ACNP
ISSN journal
01694332
Volume
75
Year of publication
1994
Pages
121 - 124
Database
ISI
SICI code
0169-4332(1994)75:<121:AASOAC>2.0.ZU;2-F
Abstract
Ab initio MP2 calculations are carried out for M(5)CO(-) (M = Cu, Ag) to study the binding energy by the cluster model. M(5)CO(-) (M = Cu, A g) is the model for the interaction of adsorbed CO on the metal electr ode (100) surface. A bound state is found in Cu5CO- with a larger bind ing energy, 40.7 kcal/mol, than that of CuCO-. CO slightly adsorbs on Ag5CO-, though the bound state is not obtained in AgCO-. This cluster model attracts CO stronger than our previous model, MCO(-), both in th e cases of Cu and of Ag.