Theoretical investigation into the likely reaction mechanisms of benzyl alcohol with dimethyl carbonate over a faujasite zeolite catalyst

► Theoretical study of benzyl methyl ether production over a zeolite catalyst. ► Density functional theory and ONIOM approach were implemented for 3T and 36T cluster of zeolite, respectively. ► Results for ONIOM approach with PM3 and UFF method are comparable. ► The rate constants of the studied mechanism were calculated.