Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations

• Published in: ChemCatChem Vol. 6; no. 7; pp. 1906 - 1918
• Main Authors: Van der Mynsbrugge, Jeroen, Moors, Samuel L. C., De Wispelaere, Kristof, Van Speybroeck, Veronique
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 01.07.2014; WILEY‐VCH Verlag; Wiley Subscription Services, Inc
• Subjects: kinetics; Methanol; methylation; molecular dynamics; molecular modeling; Protons; Zeolites

Framework‐bound methoxides occur as intermediates in the stepwise mechanism for zeolite‐catalyzed methylation reactions. Herein, the formation of methoxides from methanol or dimethyl ether in H‐ZSM‐5 is investigated by a combination of static and dynamic simulations, with particular focus on the eff...