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Cluster and periodic ab initio calculations on the adsorption of CO2 on the SnO2(110) surface

Chadwick, Alan V., Pacchioni, Gianfranco, Melle-Franco, Manuel (2001) Cluster and periodic ab initio calculations on the adsorption of CO2 on the SnO2(110) surface. Surface Science, 478 (1-2). pp. 25-34. ISSN 0039-6028. (doi:10.1016/S0039-6028(01)00948-7) (Access to this publication is currently restricted. You may be able to access a copy if URLs are provided) (KAR id:9397)

Language: English

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The interaction of CO2 with the Sn cations and the bridging oxygen anions sites of the SnO2(110) surface has been investigated by means of gradient corrected density functional theory calculations and cluster models and periodic slabs. CO2 interacts electrostatically with the five-coordinated Sn cations; the molecule is bound with the molecular axis perpendicular to the surface and is slightly distorted compared with the gas-phase molecule, On the bridging oxygen anions and in the limit of zero coverage. CO2 is chemisorbed with the formation of a surface carbonate; the process, however, is almost thermoneutral and the chemisorbed state is metastable. As the coverage increases, the adsorbate-adsorbate repulsion make the formation of chemisorbed CO2 unfavorable. The non-defective SnO2 surface exhibits therefore very little reactivity towards CO2.

Item Type: Article
DOI/Identification number: 10.1016/S0039-6028(01)00948-7
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Alan Chadwick
Date Deposited: 09 Oct 2008 13:24 UTC
Last Modified: 16 Nov 2021 09:47 UTC
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University of Kent Author Information

Chadwick, Alan V..

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