MFI Zeolites are particularly well-suited for the valorization of light alkanes as aromatic compounds, due to their shape selectivity to Benzene, Toluene and Xylene (BTX) products and resistance to coke formation . Both H-MFI and metal-exchanged H-MFI zeolites, such as Ga/H-MFI, Zn/H-MFI, etc. are capable of alkane aromatization. However, Brønsted Acid sites present in these zeolite catalysts are known to be less effective for catalyzing alkane dehydrogenation chemistry [2, 3]. Using QM/MM computations which accurately capture molecular adsorption in the MFI Framework, we predict the role of Lewis Acid sites in zeolite-catalyzed alkane transformations; with the help of both experimental and computational efforts, we demonstrate how Lewis Acidic Gallium Hydrides provide effective electronic stabilization to rate determining C-H Cleavage bottlenecks. We additionally investigate alkane reactions and zeolites which were not investigated in our earlier work .
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