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Research Abstracts Online
January 2008 - March 2009

University of Minnesota Twin Cities
Institute of Technology
Department of Chemical Engineering and Materials Science

PI: Aditya Bhan

Catalytic Non-oxidative Conversion of Alkanes Over Zeolite-supported Transition Metal Centers

This project aims to harness the power of chemical catalysis for the low-temperature non-oxidative activation and chemical transformation of alkanes. The researchers are working on an integrated experimental and theoretical program that examines the ability of zeolite-encapsulated single-site transition metal cations to catalyze alkane metathesis reactions with the goal of gaining fundamental understanding and molecular level control of the catalyst structure and reactivity for (i) high-valent cations supported on zeolites and (ii) activation of saturated hydrocarbons by strong electrophiles. The computational studies will provide insights at the atomic level regarding the catalyst structure, the zeolite ligand, and coordination environment and their respective roles in alkane metathesis catalyst cycles. Periodic density functional theory approaches are being used to determine the stable zeolite and transition metal structures and subsequently will be used to identify reaction pathways for C-C and C-H sigma-bond activation, olefin metathesis, and olefin hydrogenation. During this period, the researchers have determined equilibrium structures for cluster and unit cell configurations of three zeolites (MOR, FER, and MFI) and have initiated calculations of epitaxed metal-centers on these zeolites. The next steps are to perform additional equilibrium structure calculations for Mo and Re transition metals and subsequently to compute reaction pathways over these transition metal catalysts to understand the effect of metal and zeolite identity on the mechanism and rate of alkane metathesis reactions.

Group Member

Mark Mazar, Graduate Student