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N2O adsorption and decomposition at a CaO (100) surface studied by means of theory

Anders Snis ; Dan Strömberg ; Itai Panas (Institutionen för oorganisk miljökemi)
Surf Sci (0039-6028). Vol. 292 (1993), 3, p. 317-324.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: decomposition, nitrous oxide, calcium oxide, surface, dissociation

Denna post skapades 2009-03-19. Senast ändrad 2010-04-30.
CPL Pubid: 91631


Institutioner (Chalmers)

Institutionen för miljövetenskap och kulturvård (1954-2005)
Institutionen för oorganisk miljökemi (1900-2004)


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