Reaction Mechanisms and Simulation of Industrial Catalysts

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With this grant in the Computational and Theoretical Chemistry program of the Chemistry Division, Professor Goddard will investigate the mechanisms of industrially significant catalytic processes (both heterogeneous and homogeneous). An understanding of these mechanisms will provide the basis for the design of new and more efficient catalysts. The systems to be studied include: 1) Oxidation of butane to maleic anhydride by VPO catalysts, 2) Conversion of methanol to gasoline as catalyzed by zeolites, 3) Activation of CH and CC bonds by transition metal complexes, and 4) Polymerization of olefins by Ziegler-Natta type catalysts. Professor Goddard will extend the current methodology by incorporating the pseudospectral method of Freisner within his generalized valence bond programs (PS-GVB). This will allow PS-GVB studies on very large systems including a substantial amount of electronic correlation. In addition Professor Goddard will be able to calculate GVB wave functions for infinite systems, allowing direct calculations of bulk and surface properties instead of using cluster models.