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Adsorption of NO on...
Abstract
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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.
Subject headings
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
Keyword
- adsorption
- NO
- ceria
- surfaces
- plane-wave
- DFT
- GGA
- electron localization
- co adsorption
- ab-initio
- ceria
- metals
- pseudopotentials
- photoemission
- catalysts
- oxide
- Inorganic chemistry
Publication and Content Type
- ref (subject category)
- art (subject category)
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