heoretical Study on Alkylation of Benzene with Ethanol and Ethylene over H-ZSM-5

Chinese Journal of Catalysis ›› 2009, Vol. 30 ›› Issue (5): 453-458.

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heoretical Study on Alkylation of Benzene with Ethanol and Ethylene over H-ZSM-5

NIE Xiaowa1, LIU Xin1, SONG Chunshan1,2, GUO Xinwen1,*

1State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian 116012, Liaoning, China2EMS Energy Institute, Department of Energy and Mineral Engineering, Pennsylvania State University, University Park, PA 16802, USA

Online:2009-05-25 Published:2013-02-05

Abstract

Abstract: With the help of DFT calculations, the reaction mechanisms of benzene alkylation with ethanol and ethylene have been studied. The alkylation of benzene with ethanol occurs via the stepwise mechanism. Alkylation of benzene with ethylene occurs through both concerted mechanism and stepwise mechanism. These two paths are only slightly different in the activation energy.

Key words: benzene, ethanol, ethylene, alkylation, reaction mechanism, H-ZSM-5, theoretical calculation

NIE Xiaowa;LIU Xin;SONG Chunshan;GUO Xinwen;*. heoretical Study on Alkylation of Benzene with Ethanol and Ethylene over H-ZSM-5[J]. Chinese Journal of Catalysis, 2009, 30(5): 453-458.

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heoretical Study on Alkylation of Benzene with Ethanol and Ethylene over H-ZSM-5

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