Structure and reactivity of Pt/GaZSM-5 aromatization catalyst

The DFT cluster approach was applied to investigate the structure of active sites in mixed Pt/GaZSM-5 as an alkane aromatization catalyst. The Ga2Pt4Al2Si4O6H12 cluster was used for modeling the active site of the Pt/GaZSM-5 catalyst. The data obtained indicate that the presence of platinum in the gallium zeolites considerably accelerates a dehydrogenation step in ethane aromatization with a value for the activation energy not exceeding 63 kJ/mol. The Ga2Pt42+ cluster inside zeolite channel is the principle structural unit of a site active in ethane dehydrogenation.