TSE: Elucidating the Role of Water on Heteropolyacid-Catalyzed Hydrocarbon Reactions (TSE01-C)

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The proposal focuses on determining the mechanisms of reactions catalyzed by heteropolyacids. A goal of the work is to understand the role of trace amounts of water in enhancing the performance of these catalysts. The experimental tasks will focus on catalyst characterization and the computational one will make use of DFT calculations to characterize reaction mechanisms. The effects of water treatments on catalyst activity will be examined during hydrocarbon isomerization and alkylation reactions over supported heteropolyacids. Other important goals are to develop stable solid acid alkylation catalysts that are active at low temperatures and to identify factors controlling acid site density and strength in solid acid catalysts. Computational efforts will be aimed at understanding plausible mechanisms for hydrocarbon activation, which can lead to isomerization and alkylation, over tungsten heteropolyacids. The role of water on the structure of the working catalyst and the relationships between the degree of hydration and the activity of these materials will be investigated. This work has the potential to lead to the development of improved solid acid catalysts, which can replace environmentally less desirable liquid acid based processes.