Modeling Catalysis and Transport in Nanoporous Catalysts

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Amherst This starter grant award to the University of Massachusetts at Amherst will support the research of Professor Scott M. Auerbach. The theme of the research is catalysis and transport in molecular sieves. The present studies focus on aluminosilicates that are microporous (zeolites), as well as those that are mesoporous (for example, MCM-41). Study of the chemical dynamics of zeolite acid proton transport and hydrocarbon reactivity is advanced by new methods in classical and quantum reaction rate theory. Chemically selective catalysis and transport is modelled by adjusting the electrostatic and steric properties of the framework, compensating ions, and sorbates. Also examined is how derivatizing MCM-41 can have different effects on polar and nonpolar diffusants. The research models selectivity in trapping and storing fluorocarbons in zeolites, addressing how halogen substituent effects control diffusion in micropores. This research will advance understanding of the properties of microporous and mesoporous materials useful for solving important technological problems. Zeolites are used for separating chemical mixtures, as environmentally safe detergents, and as catalysts in petroleum cracking. Mesoporous sieves show promise for separating biomolecules and may be useful for making optical electronic materials with substantial quantum confinement.