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Adsorption of NO on...
Adsorption of NO on unreduced and reduced CeO2 surfaces : A plane-wave DFT study
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Yang, Zongxian (författare)
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Woo, Tom K. (författare)
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- Hermansson, Kersti (författare)
- Uppsala universitet,KTH,Teoretisk kemi,Strukturkemi
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(creator_code:org_t)
- Elsevier BV, 2006
- 2006
- Engelska.
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Ingår i: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 600:22, s. 4953-4960
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
Nyckelord
- adsorption
- NO
- ceria
- surfaces
- plane-wave
- DFT
- GGA
- electron localization
- co adsorption
- ab-initio
- ceria
- metals
- pseudopotentials
- photoemission
- catalysts
- oxide
- Inorganic chemistry
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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