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 cata...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.展开更多
基金We gratefully acknowledge the financial support from the Natural Science Foundation of Shandong Province(ZR2018LB028).
文摘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.
