Search: onr:"swepub:oai:gup.ub.gu.se/91631" >
N2O adsorption and ...
N2O adsorption and decomposition at a CaO (100) surface studied by means of theory
-
Snis, Anders (author)
-
- Strömberg, Dan, 1959 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för miljövetenskap och kulturvård,Department of Environmental Science and Conservation,University of Gothenburg
-
- Panas, Itai, 1959 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
-
(creator_code:org_t)
- 1993
- 1993
- English.
-
In: Surf Sci. - 0039-6028. ; 292:3, s. 317-324
- Related links:
-
https://gup.ub.gu.se...
-
show more...
-
https://research.cha...
-
show less...
Abstract
Subject headings
Close
- 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.
Subject headings
- 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)
Keyword
- decomposition
- nitrous oxide
- calcium oxide
- surface
- dissociation
- decomposition
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
-
Surf Sci
(Search for host publication in LIBRIS)
To the university's database