(152f) First-Principles Simulation of the Effects of Intrinsic Kinetics, Adsorption, and Diffusion On the Observed Rates of Reaction Occurring in Zeolites

The experimentally observed rates of reactions catalyzed by zeolites are known to be affected by intrinsic kinetics, adsorption thermodynamics, and intraparticle diffusional transport. Recent advances in theoretical methods have made it possible to simulate each of the phenomena separately and confirm that the simulated results agree closely with those observed experimentally. However, it has only recently become possible to combine first-principles simulations of all three phenomena to describe the effects of reaction conditions and particle size on the progress of zeolite-catalyzed reactions at the particle and reactor level. This talk will illustrate the application of these methods to the simulation of alkane cracking for catalyzed by a variety of zeolites and the alkylation of alkyl benzene catalyzed by H-MFI.