Journal
SURFACE SCIENCE
Volume 600, Issue 22, Pages 4953-4960Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2006.08.018
Keywords
adsorption; NO; ceria; surfaces; plane-wave; DFT; GGA
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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. (c) 2006 Elsevier B.V. All rights reserved.
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