A theoretical study on the mechanism of methanol aromatization catalyzed by zeolites

This article summarized the theoretical research results in our group in the mechanism of methanol aromatization catalyzed by zeolites in recent years, and compared them with the results published by previous researchers. Zeolites are catalysts for methanol aromatization, and zeolite modification is an effective strategy to improve zeolite stability and aromatization selectivity. This article mentioned the research results of methanol aromatization on acidic zeolites, Gallium modified zeolites, and phosphorus modified zeolites. The reaction mechanisms, the rate-determining steps, activation energies, and frontier orbitals were analyzed. Wave function analysis technologies were employed for some important transition states, including differential charge density plots, local orbital locator maps, and reduced density gradient plots. The electron transfer between different atoms and the interaction types between different fragments in the transition state were analyzed. Finally, the catalytic abilities of different modified zeolites and zeolites with different topological structures were summarized and compared. This article can provide a reasonable theoretical reference for the synthesis of zeolite catalysts with high catalytic efficiency in experiments.