Combined NMR and Theoretical Investigation of Alkylation Reactions on Solid Acids

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This is a grant co-funded by the NSF-EPA Partnership for Environmental Research. It will generate fundamental knowledge necessary to provide the petroleum industries with alternative catalysts for the HF-catalyzed alkylation processes. Transition to solid-acid catalysis is currently considered the correct alternative from pollution prevention standpoints but these catalysts have poor selectivity and fast deactivation rate. Better understanding of mechanisms and catalytic materials is needed in order to develop further these catalysts. Prof. J.F. Haw in collaboration with Dr. J.B. Nicholas (Pacific Northwest National Laboratory) will investigate the catalyzed alkylation of hydrocarbons on acidic solids, namely sulfonated zirconia, BF3/alumina, and zeolite Beta. They will apply complementary techniques, reaction kinetics in flow microreactor, solid state NMR, and density-functional theory, to investigate fundamental catalysis issues in alkylation over selected solid acids: sulfonated zirconia, BF3/alumina, and zeolite Beta. The overall goal of the research will be the determination of acid site structure and reactivity, mechanism of alkylation of trans-2-butene with isobutane, and mechanism of catalyst deactivation. The nature of active intermediates, transition states, deactivation pathways, etc., will be investigated spectroscopically, theoretically, and by kinetics measurements.