N2O adsorption and decomposition at a CaO (100) surface studied by means of theory
Artikel i vetenskaplig tidskrift, 1993

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.

decomposition

surface

calcium oxide

dissociation

nitrous oxide

Författare

Anders Snis

Dan Strömberg

Göteborgs universitet

Itai Panas

Chalmers, Institutionen för oorganisk miljökemi

Surface Science

0039-6028 (ISSN)

Vol. 292 3 317-324

Ämneskategorier

Teoretisk kemi

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