Effect of Acidity on Methylation of Benzene with Methanol Catalyzed by HZSM-5: A DFT Study

• 作者: Wei Pifeng Fu Guangbin Mu Shanliang Gao Jichao Wen Zhenhao Zhu Xuedong
• 来源期刊: 中国炼油与石油化工（英文版）
• 年，卷（期）: 2021,（2）
• 所属期刊栏目: Simulation and Optimization
• 页码范围: 21-27
• 页数: 7页
• 语种: 英文

摘要

Different acidic HZSM-5 zeolites were constructed by doping with Al, Ga, or In. The effect of acidity on the adsorption of methylbenzenes and the reaction energy barriers for the methylation of benzene with methanol catalyzed by HZSM-5 zeolite were investigated by using the density functional theory. The results show that acidity exhibits less effect in the adsorption of methylbenzenes, while linear relationships are observed between the acidity and reaction energy barriers. As the acidity increases, the reaction energy barrier decreases linearly, and the stepwise pathway becomes dominant in strong acidity environment, while weak acidity is conducive to the concerted pathway. The calculation results could contribute to understanding the relationship between the acidity and the zeolite-catalyzed alkylation reaction of methylbenzenes.