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Research Abstracts Online
January 2009 - March 2010

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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 examines the ability of transition metal centers encapsulated in microporous (<1 nm) zeolite host environments to catalyze the non-oxidative, low-temperature conversion of alkanes. The goal is to understand and gain molecular level control of the catalyst structure and reactivity for high-valent cations supported on zeolites and activation of saturated hydrocarbons with strong -bond by electrophilic metal centers. These 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 to identify reaction pathways for C-C and C-H sigma-bond activation. The focus during this period has been on developing a consistent approach involving the use of the DFT+U methods for describing catalytic reactions of transition metals that have highly localized electronic bonding states with strong correlation. The researchers have also systematically investigated the effects of zeolite cluster size used in their models and initiated efforts to describe reaction cycles of transition metal cations encapsulated in zeolite environments. Upcoming research includes extensive use of reaction pathway analysis methods to determine energetically favorable pathways for olefin metathesis, an intermediate step in the overall reaction cycle for alkane metathesis.

Group Members

Mark Mazar, Graduate Student
Srinivas Rangarajan, Graduate Student