Alkylation of benzene with methanol to toluene over Na3-H-Y: analysis of four aspects for obtaining reaction mechanism

Alkylation reactions was a promising technology for the preparation of chemical products such as toluene. However, the mechanism of such reactions yet remains as an unclear problem. Therefore, based on theoretical analysis, thermodynamics calculation, laboratory testing and density functional theory method analysis, the possible mechanism of catalytic reaction was proposed to clarify the alkylation of benzene with methanol over the Na-3-H-Y catalyst.