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Strong and weak adsorption of CO on CeO2 surfaces from first principles calculations
KTH, Superseded Departments, Biotechnology.
2004 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 396, no 06-apr, 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, no 06-apr, 384-392 p.
Keyword [en]
generalized gradient approximation, transform infrared-spectroscopy, carbon-monoxide, chemical-properties, room-temperature, reduced ceo2, ceria, dioxide, cluster, oxidation
URN: urn:nbn:se:kth:diva-23773DOI: 10.1016/j.cplett.2004.08.078ISI: 000224190800029OAI: diva2:342472
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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