Methylation of benzene by methanol: Single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts

► Combined experimental-theoretical study of zeolite-catalyzed benzene methylation. ► Rate constants, reaction orders, and Arrhenius parameters are determined. ► Consistently higher methylation rate is observed on H-ZSM-5 vs. H-beta. ► Theoretical simulations elucidate different methylation behavior of the 2 catalysts. ► More favorable host-guest interactions outweigh greater loss of entropy in H-ZSM-5.