Résumé
Molecular and dissociative adsorption of propane on binuclear (Ga2O2)2+ cluster located at the cation positions of Ga-exchanged mordenite zeolite are modeled using DFT calculations via the isolated cluster approach. Relative energies of the dissociative intermediates show the most stable bidentate complexes, i.e., via both primary C atoms of propane to both Ga atoms. This structure really is the suitable precursor of cyclo-propane formation. The hypothesis of cyclo-propane intermediate was proposed by Derouane et al. to explain the 13C/12C exchange migration within propane molecules in Ga-exchanged zeolites.
langue originale | Anglais |
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Pages (de - à) | 90-94 |
Nombre de pages | 5 |
journal | Journal of Molecular Catalysis A: Chemical |
Volume | 305 |
Numéro de publication | 1-2 |
Les DOIs | |
Etat de la publication | Publié - 2009 |
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