15-O-03 - A theoretical study of the methylation of toluene by methanol over acid mordenite

This chapter presents a theoretical study of the alkylation of toluene by methanol catalyzed over acid mordenite. Cluster density functional theory (DFT) as well as periodic structure DFT calculations have been performed to obtain full reaction energy diagrams of the elementary reaction steps leading to the formation of the three xylene isomers. The use of periodic structure calculations allows taking into account the framework electrostatic contributions and steric constraints that are important in zeolite catalysis.