(153d) Applications of Theory to Catalysis: A Chemical Engineering Perspective

The past two decades has seen a rapid rise in the application of theoretical methods to the field of catalysis. Most of this effort has been devoted to the investigation of reaction pathways for catalyzed processes. Such work has helped elucidate the most energetically favorable mechanisms and has provided insights into the effects of catalyst composition on the energetics of relevant elementary steps. It has also become possible to calculate rate coefficients for elementary steps using absolute rate theory, and to use this information to determine overall reaction kinetics. Theoretical methods for predicting the transport and the adsorption thermodynamics of molecules in microporous media have also been developed in recent years. These efforts have led to very good predictions of adsorption isotherms and diffusion coefficients for molecules and mixtures of molecules. This talk will present several illustrations of the different types of theory that can be applied to analysis of catalysts based on the author's work and will offer some thoughts about future directions for theoretical studies. It will also be shown that it is now possible to combine theoretical predictions of rate parameters and transport and adsorption properties to simulate the overall activity of macroscopic catalyst particles from first principles.