Quantum chemical study of nitrous oxide adsorption and decomposition on Lewis acid sitesстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Density functional calculations demonstrate that ordinary Lewis sites containing three- and five-coordinated Al are unlikely to decompose N 2O, since the 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 triplet. The considered hypothetical site Al(OH) 4AlO can be reactive towards the N 2O decomposition with the heat -17.8 kcal/mol and activation barrier 19.7 kcal/mol.