DFT study of methanol conversion to hydrocarbons in a zeolite catalyst

First‐principles calculations using the density functional theory code DMol 3 were performed to investigate important pathways in the methanol‐to‐gasoline conversion process over zeolite catalysts. Reaction paths and energy barriers involving the CO bond cleavage and the first CC bond formation were explored using all‐electron periodic supercell calculations and newly implemented algorithms for the optimization of intermediates and transition states. The simulations indicate that the formation of surface ylide involves prohibitively high barriers, whereas surface methoxyl species can easily react with methanol to form ethanol.