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Kinetic, Spectroscopic, and Theoretical Assessment of Associative and Dissociative Methanol Dehydration Routes in Zeolites

Jones, Andrew J., Iglesia, Enrique·2014·Angewandte Chemie International Edition

DOI 10.1002/anie.201406823

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Abstract

Mechanistic interpretations of rates and in situ IR spectra combined with density functionals that account for van der Waals interactions of intermediates and transition states within confining voids show that associative routes mediate the formation of dimethyl ether from methanol on zeolitic acids at the temperatures and pressures of practical dehydration catalysis. Methoxy‐mediated dissociative routes become prevalent at higher temperatures and lower pressures, because they involve smaller transition states with higher enthalpy, but also higher entropy, than those in associative routes. These enthalpy–entropy trade‐offs merely reflect the intervening role of temperature in activation free energies and the prevalence of more complex transition states at low temperatures and high pressures. This work provides a foundation for further inquiry into the contributions of H‐bonded methanol and methoxy species in homologation and hydrocarbon synthesis reactions from methanol.

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Authors: Jones, A. J., & Iglesia, E.
Affiliations: University of California, Berkeley (US)
ORCID: Jones, Andrew J.
Venue: Angewandte Chemie International Edition
Publisher: Wiley
Published: 2014-09-11
Volume: 53
Issue: 45
Pages: 12177-12181
ISSN: 1433-7851 (ISSN-L)
1521-3773
DOI: 10.1002/anie.201406823
OpenAlex: W2121218313
Cited by: 142
References: 28
Citations by year: 2026: 6 · 2025: 5 · 2024: 8 · 2023: 11 · 2022: 12 · 2021: 22 · 2020: 18 · 2019: 17 · 2018: 14 · 2017: 12 · 2016: 7 · 2015: 10
FWCI: 4.11
Type: journal article
Language: en
Open access: closed
Licence: onlinelibrary.wiley.com/termsAndConditions#vor (vor)
Locations: Angewandte Chemie International Edition (publishedVersion)
PubMed (publishedVersion)
Topics: Physical Sciences › Chemistry › Inorganic Chemistry › Zeolite Catalysis and Synthesis
Physical Sciences › Chemical Engineering › Catalysis › Catalysis and Oxidation Reactions
Physical Sciences › Chemistry › Organic Chemistry › Chemical Synthesis and Reactions
Keywords: methanol dehydration, zeolites, dimethyl ether, methoxy intermediate, reaction mechanism, transition state, activation free energy, in situ infrared spectroscopy, density functional theory, van der Waals interactions, hydrocarbon synthesis

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Kinetic, Spectroscopic, and Theoretical Assessment of Associative and Dissociative Methanol Dehydration Routes in Zeolites

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