Abstract
The dehydrogenation reaction of light alkanes in gallium-containing zeolites was studied using density functional theory (DFT) and a nonframework gallium species in the dihydridegallium ion form (GaH2+). The effect of the cavity was incorporated using a cluster with 22 tetrahedron atoms (T22) to model the zeolite. Two different mechanisms were considered when examining the dehydrogenation reaction: a three-step mechanism and a one-step concerted mechanism. The three-step mechanism is favored for ethane dehydrogenation, while the concerted mechanism is favored for isobutane dehydrogenation. The differences between the activation energies through the three-step and the concerted mechanism are between 1 and 2 kcal/mol for both propane and n-butane dehydrogenation. These results indicate a change in the mechanism of the reaction when larger or bulkier hydrocarbons are considered. This trend has not been observed in previous calculations with smaller zeolite cluster and is, therefore, due to the improved clust...
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