Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5
作者： Samuel L. C. Moors , Kristof De Wispelaere , Jeroen Van der Mynsbrugge , Michel Waroquier , Veronique Van Speybroeck
DOI: 10.1021/CS400706E
关键词:
摘要: The methylation of arenes is a key step in the production of hydrocarbons from methanol over acidic zeolites. We performed ab initio static and molecular dynamics free energy …
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