Abstract

The detailed mechanisms for the initial steps of methanol to gasoline (MTG) process, up to 3-carbons
products, were studied using DFT calculations and aluminum doped graphene (AG) as catalyst. During
the study, the structures of the reactants, products, intermediates and transition states were optimized
and confirmed by frequency and IRC calculations. The most of steps are energetically affordable with
acceptable barrier energies. The best route (by considering both thermodynamic and kinetic values)
was producing ethanol as intermediate and 1-propanol as 3-carbons product. In addition, the production
of dimethyl ether and ethylene as intermediates and methyl ethyl ether as a product were energetically
possible. This work proved the catalytic ability of AG for MTG process and the results could be employed
in the future experimental studies regard to the developments of new catalysts for MTG process.