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Effect of Acidity on Methylation of Benzene with Methanol Catalyzed by HZSM-5:A DFT Study 被引量:3
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作者 Wei Pifeng Fu Guangbin +3 位作者 Mu Shanliang Gao Jichao Wen Zhenhao Zhu Xuedong 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS 2021年第2期21-27,共7页
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
关键词 BENZENE METHANOL METHYLATION ACIDITY HZSM-5
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