University of Minnesota
University Relations
http://www.umn.edu/urelate
612-624-6868

Minnesota Supercomputing Institute


Log out of MyMSI

Research Abstracts Online
January 2010 - March 2011

Main TOC ...... Next Abstract

University of Minnesota Twin Cities
College of Science and Engineering
Department of Chemical Engineering and Materials Science

PI: Aditya Bhan

Selective Catalytic Synthesis of Branched C4-C7 Hydrocarbons From Methanol

The conversion of methanol to hydrocarbons (MTH) over inorganic zeolite catalysts represents a methodology to upgrade any gasifiable carbon feedstock to fuels. While the effect of the inorganic zeolite structure has been extensively investigated, the discovery that carbon-carbon bond formation in MTH occurs via the hydrocarbon pool mechanism is relatively new. In this hypothesis, organic species trapped within the zeolite pores undergo repeated methylation. Therefore, the catalytic behavior in MTH systems is determined not only by the structural and compositional features of the inorganic catalyst but also by the organic co-catalyst that comprises the hydrocarbon pool. These researchers use density functional theory calculations to identify critical components of the hydrocarbon pool in MTH chemistry and to quantitatively assess reaction pathways by which molecules in the hydrocarbon pool react with methanol to produce branched C4-C7 hydrocarbons that have high octane rating. Their computational work will address outstanding questions pertaining to the diversity of zeolite catalysts for C-C bond formation and the fundamental understanding will enable the development of new MTH catalysts with flexibility to meet the demand for specific hydrocarbon fuels.

Group Members

Mark N. Mazar, Graduate Student
Srinivas Rangarajan, Graduate Student