| We present the application of electronic structure theory to identify reaction pathways in zeolite materials. Using density functional theory calculations, we interrogate truncated cluster models of zeolite ZSM-5 at the molecular level of detail. Using potential energy surface information obtained from these computations, we locate minimum energy and transition states involved in the reaction coordinate of interest. We compare the results of our calculations with experimentally observed quantities such as adsorption energies, infrared frequencies, and overall reaction rate constants. We present results of this methodology applied to three different problems of chemical interest: proton mobility in H-ZSM-5, nitrous oxide dissociation coupled with benzene oxidation over Fe- and Co-ZSM-5, and dimethyl carbonate synthesis over Cu-ZSM-5. |
