DFT analysis of propane cyclization over binuclear Ga-clusters in mordenite

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.

Graphical abstractA theoretical evidence of a possibility of the cyclization of propane over Ga-form zeolites is clearly proven for the first time.Figure optionsDownload full-size imageDownload as PowerPoint slide