Adsorption of NO on unreduced and reduced CeO2 surfaces: A plane-wave DFT study
2006 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 600, no 22, 4953-4960 p.Article in journal (Refereed) Published
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.
adsorption, NO, ceria, surfaces, plane-wave, DFT, GGA, electron localization, co adsorption, ab-initio, ceria, metals, pseudopotentials, photoemission, catalysts, oxide
IdentifiersURN: urn:nbn:se:kth:diva-16204ISI: 000242796400007OAI: oai:DiVA.org:kth-16204DiVA: diva2:334246
QC 201005252010-08-052010-08-05Bibliographically approved