Proton sponge as a new efficient catalyst for carbon dioxide transformation to methanol: Theoretical approach

摘要

In this research, thermodynamic and kinetic aspects of methanol production by carbon dioxide in the presence of the proton sponge as the reaction catalyst and borane molecule as the reductive reagent were investigated theoretically. Proton sponge as the super base plays a key role in the carbon dioxide activation reaction. A comprehensive study was performed on the reaction mechanism and the most probable routes of the reaction. The function of six proton sponges on the catalytic cycle of methanol production was evaluated in the gas phase and in solvent. It was shown that the catalyst performance is proportional to the dihedral angles (theta) between their aromatic rings. Finally, one of the proton sponges was anticipated as the best catalyst for the reaction. In the mechanism evaluation, three routes were considered for the reaction, one route has been proposed as the most possible route of the reaction through the thermodynamic and kinetic analyses.