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Adsorption of NO on unreduced and reduced CeO2 surfaces: A plane-wave DFT study
KTH, School of Biotechnology (BIO), Theoretical 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 (111) and (110) surfaces of ceria (CeC2) 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 N-2 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, electron localization, co adsorption, ab-initio, ceria, metals, pseudopotentials, photoemission, catalysts, oxide
URN: urn:nbn:se:kth:diva-16204ISI: 000242796400007OAI: diva2:334246
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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