Al. Yakovlev et Gm. Zhidomirov, Quantum chemical study of nitrous oxide adsorption and decomposition on Lewis acid sites, CATAL LETT, 63(1-2), 1999, pp. 91-95
Density functional calculations demonstrate that ordinary Lewis sites conta
ining three- and five-coordinated Al are unlikely to decompose N2O, since t
he formation of a weak Al-O bond does not compensate the N-O bond rupture.
The ground state of the calculated cluster-oxygen adsorption complexes is t
riplet. The considered hypothetical site Al(OH)(4)AlO can be reactive towar
ds the N2O decomposition with the heat -17.8 kcal/mol and activation barrie
r 19.7 kcal/mol.