Theoretical Study of C-C Bond Formation in the Methanol-to-Gasoline Process

摘要

Density functional theory is used to study one of the most successful routes to the production of synthetic fuels, the conversion of methanol to gasoline (MTG process) with an acidic zeolite. With our calculations we have determined transition states and adsorption complexes of reactants, intermediated, and products as well as the corresponding activation barriers and adsorption energies of the numerous reactions involved in such a process.