Chemisorption of CO on defect sites of MgO

Chemisorption of a CO molecule on regular and defect sites of the MgO(100) surface has been investigated by means of cluster model calculations. At all sites studied, CO bonds at the cation with the C atom closest to the surface. The bonding is considerably larger at a three-coordinated corner site...

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Bibliographic Details
Published in:Surface science 1992-09, Vol.275 (3), p.450-458
Main Authors: Pacchioni, Gianfranco, Minerva, Tommaso, Bagus, Paul S.
Format: Article
Language:English
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Summary:Chemisorption of a CO molecule on regular and defect sites of the MgO(100) surface has been investigated by means of cluster model calculations. At all sites studied, CO bonds at the cation with the C atom closest to the surface. The bonding is considerably larger at a three-coordinated corner site than for a regular five-coordinated surface site. A blueshift in the C−O stretching frequency, ω e, of adsorbed CO compared to free CO is found; the shift is much higher for a corner than for a surface site because of the larger local electric field for low-coordinated cations. Both the bond strength and the ω shift are largely due to electrostatic effects and not to the formation of a dative σ-bond with the surface. Surface relaxation effects have also been considered.
ISSN:0039-6028
1879-2758
DOI:10.1016/0039-6028(92)90818-Q