A DFT study on the catalytic ability of aluminum doped graphene for the initial steps of the conversion of methanol to gasoline

Abstract

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.