Periodic structure calculations of the zeolite catalysed methylation of toluene with methanol

摘要

A theoretical study of the alkylation of toluene with methanol catalysed over acidmordenite is presented. Periodic structure DFT calculations have been performed to obtainfull reaction energy diagrams of the elementary reaction steps leading to the formation of thethree xylene isomers. The use of periodic structure calculations allows to take into accountthe long range electrostatic contributions and steric constraints that are important in zeolitecatalysis.