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Adsorption of NO on unreduced and reduced CeO2 surfaces: A plane-wave DFT study
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
2006 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 600, no 22, 4953-4960 p.Article in journal (Refereed) Published
Abstract [en]

The adsorption of NO on the (1 1 1) and (1 1 0) surfaces of ceria (CeO2) was studied using projector-augmented wave (PAW) method based density-functional theory within the generalized gradient approximation (GGA). Several adsorption sites for NO on the stoichiometric surfaces are found, all with weak molecule-surface interaction. The adsorption on the reduced surfaces is much stronger. The O-ends of the adsorbed NO molecules fill the oxygen vacancies and the N–O bonds are elongated. If two such adsorbed NO molecules, residing at neighbouring sites, meet, their N-ends will form a strong N–N bond with little or no barrier. This is an intermediate step towards dissociation of free N2 which is calculated to be strongly thermodynamically driven.

Place, publisher, year, edition, pages
2006. Vol. 600, no 22, 4953-4960 p.
Keyword [en]
Adsorption, NO, Ceria, Surfaces, Plane-wave, DFT, GGA
National Category
Inorganic Chemistry
URN: urn:nbn:se:uu:diva-20737DOI: 10.1016/j.susc.2006.08.018ISI: 000242796400007OAI: oai:DiVA.org:uu-20737DiVA: diva2:48510
Available from: 2006-12-12 Created: 2006-12-12 Last updated: 2011-02-23Bibliographically approved

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