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Strong and weak adsorption of CO on CeO2 surfaces from first principles calculations
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
2004 (English)In: Chemical Physics Letters, Vol. 396, 384-392 p.Article in journal (Refereed) Published
Abstract [en]

The adsorption of CO on (1 1 1), (1 1 0) surfaces of ceria (CeO2) was studied using projector-augmented wave (PAW) method based density-functional theory within generalized gradient approximation (GGA). It is found that there exist different adsorption features for CO on (1 1 1) and (1 1 0) surfaces. While only weak adsorptions are found on (1 1 1) surface, both weak and strong adsorptions exist on (1 1 0) surface. Electrostatic interactions were involved in the weak interactions, while covalent bonding was developed in the strong adsorptions. The strongly adsorbed CO on the (1 1 0) surface of CeO2 forms carbonate species as found in the IR experiments.

Place, publisher, year, edition, pages
2004. Vol. 396, 384-392 p.
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-67855DOI: doi:10.1016/j.cplett.2004.08.078OAI: oai:DiVA.org:uu-67855DiVA: diva2:95766
Available from: 2006-03-21 Created: 2006-03-21 Last updated: 2011-01-12

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Hermansson, Kersti

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