An Integrated Approach to the Rational Design of Chemical Catalysts

This proposal focuses on the rational design of catalysts via the reliable and accurate prediction of the electronic structure of large molecules and surfaces. From such calculations can be derived the energetic, structural, kinetic and dynamical information necessary for a fundamental understanding of chemical transformation. The activities include three thrusts: catalytic transformation of hydrocarbons, clean energy including hydrogen production and storage, and the chemistry of transition metal clusters including metal oxide supports.