Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations
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DOI: 10.1021/acscatal.0c01454
Abstract: The methanol-to-hydrocarbon process is known to proceed autocatalytically in H-ZSM-5 after an induction period where framework methoxy species are formed. In this work, we provide mechanistic insight into the framework methylation within H-ZSM-5 at high… read more here.
Keywords: insight framework; mechanistic insight; molecular dynamics; methanol ... See more keywords