QM/MM study of the reactivity of zeolite bound methoxy and carbene groups

• Published in: Physical chemistry chemical physics : PCCP Vol. 23; no. 32; pp. 17634 - 17644
• Main Authors: Nastase, Stefan A. F, Logsdail, Andrew J, Catlow, C. Richard A
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 28.08.2021
• Subjects: Carbenes; Conversion; Covalent bonds; Hydrocarbons; Methanol; NMR; Nuclear magnetic resonance; Reaction mechanisms; Simulation; Tables (data); Unit cell; Zeolites

The conversion of methanol-to-hydrocarbons (MTH) is known to occur via an autocatalytic process in zeolites, where framework-bound methoxy species play a pivotal role, especially during catalyst induction. Recent NMR and FT-IR experimental studies suggest that methoxylated zeolites are able to produ...