Quantum chemical study of nitrous oxide adsorption and decomposition on Lewis acid sites

Authors
Yakovlev, AL Zhidomirov, GM
Citation
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
Citations number
31
Categorie Soggetti
Physical Chemistry/Chemical Physics","Chemical Engineering
Journal title
CATALYSIS LETTERS
ISSN journal
1011372X → ACNP
Volume
63
Issue
1-2
Year of publication
1999
Pages
91 - 95
Database
ISI
SICI code
1011-372X(1999)63:1-2<91:QCSONO>2.0.ZU;2-J
Abstract
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.