A Periodic DFT Study of Intramolecular Isomerization Reactions of Toluene and Xylenes Catalyzed by Acidic Mordenite

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• 作者：Xavier Rozanska ; Rutger A. van Santen ; Franç ; ois Hutschka ; and Juergen Hafner
• 刊名：Journal of the American Chemical Society
• 出版年：2001
• 出版时间：August 8, 2001
• 年：2001
• 卷：123
• 期：31
• 页码：7655 - 7667
• 全文大小：856K
• 年卷期：v.123,no.31(August 8, 2001)
• ISSN：1520-5126

文摘

A periodic density functional theory (DFT) study of the isomerization reactions of toluene andxylene catalyzed by acidic mordenite is reported. Monomolecular isomerization reactions have been consideredand analyzed. The different reaction pathways have been discussed in detail. The use of periodic structurecalculations allows consideration and analysis of zeolite electrostatic contributions and steric constraints thatoccur within zeolite micropores. Major differences in the details of protonation reaction pathways are foundwhen periodic structures are used rather than small cluster models of the Brnsted acidic site. Complexrelationships are found between zeolite topology and reaction pathways.