Reaction mechanisms for catalytic reactions and their use in developing improved catalysts

PHYS 219

William A Goddard III, wag@wag.caltech.edu, Materials and Process Simulation Center, California Institute of Technology, Beckman Institute (139-74), Pasadena, CA 91125
Advances in theoretical and computational chemistry are making it practical to consider fully first principles (de novo) predictions of the mechanisms for catalytic processes involving transition metal compounds required to develop improved catalysts. We will highlight some recent advances in methodology and will illustrate them with recent applications to two problems

Organometallic single site catalysts for activation and functionalization of methane to liquid products

The selective oxidation and ammoxidation of propane and propene over mixed metal oxide catalysts