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N2O adsorption and ...
N2O adsorption and decomposition at a CaO (100) surface studied by means of theory
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Snis, Anders (författare)
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- Strömberg, Dan, 1959 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för miljövetenskap och kulturvård,Department of Environmental Science and Conservation,University of Gothenburg
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- Panas, Itai, 1959 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 1993
- 1993
- Engelska.
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Ingår i: Surf Sci. - 0039-6028. ; 292:3, s. 317-324
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Abstract
Ämnesord
Stäng
- The adsorption and decomposition of an N2O molecule at different sites on a CaO(s) surface are investigated by means of ab initio quantum chemistry. The calcium, Ca2+, and oxygen, Os2−, sites at a perfect (100) surface and at a corner position, Oc2−, are considered. Adsorption energies at different sites are calculated and the largest value, 6 kcal/mol, is obtained for a corner site. The barrier for dissociation is calculated to 26 and 27 kcal/mol at the Oc2− and Os2− sites, respectively. These values are some 10 kcal/mol lower than the experimental estimate, and the discrepancy is understood from methodological difficulties to describe the free N2O molecule. A mechanism for the dissociation over an O2− site is proposed, whereby the transfer of the O atom goes via a linear N-N … O … O2− transition state.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- decomposition
- nitrous oxide
- calcium oxide
- surface
- dissociation
- decomposition
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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Surf Sci
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