The DOI matches its Crossref record; 28 of the 28 references it cites were found in a registry or an index.
Kinetic, Spectroscopic, and Theoretical Assessment of Associative and Dissociative Methanol Dehydration Routes in Zeolites
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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In the citing paper
“AtBrønstedacidsites,DMEcanbeformedviatheconcertedandthestepwisemechanism.”
From Reactivity of Surface Lewis and Brønsted Acid Sites in Zeolite Catalysis: A Computational Case Study of DME Synthesis Using H-SSZ-13 (2022) · cites this paper as [76]
In the citing paper
“Duetothehigherentropicpenaltyofthe concertedmechanism,thestepwisemechanismtypically contributesmoretotheoverallreactionrateathighertemperatures. 19,76,104”
From Reactivity of Surface Lewis and Brønsted Acid Sites in Zeolite Catalysis: A Computational Case Study of DME Synthesis Using H-SSZ-13 (2022) · cites this paper as [76]
In the citing paper
“Intheconcertedmechanism,twoadsorbedMeOH reactdirectly.”
From Reactivity of Surface Lewis and Brønsted Acid Sites in Zeolite Catalysis: A Computational Case Study of DME Synthesis Using H-SSZ-13 (2022) · cites this paper as [76]
In the citing paper
“Ourcalculationsthussuggestthatthestepwisemechanismdominates atthesereactionconditions,inlinewithearliertheoretical work. 76,104”
From Reactivity of Surface Lewis and Brønsted Acid Sites in Zeolite Catalysis: A Computational Case Study of DME Synthesis Using H-SSZ-13 (2022) · cites this paper as [76]
In the citing paper
“Inthestepwisemechanism,DMEisformed throughreactionofasurfacemethoxyspecies(SMS)with MeOH.”
From Reactivity of Surface Lewis and Brønsted Acid Sites in Zeolite Catalysis: A Computational Case Study of DME Synthesis Using H-SSZ-13 (2022) · cites this paper as [76]
Citations
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Advances in theory and their application within the field of zeolite chemistry
Speybroeck, V. V., Hemelsoet, K., Joos, L., Waroquier, M., Bell, R. G., & Catlow, C. R. A. (2015) · Chemical Society Reviews · doi:10.1039/c5cs00029g · Cited by 525
The Strength of Brønsted Acid Sites in Microporous Aluminosilicates
Jones, A., & Iglesia, E. (2015) · ACS Catalysis · doi:10.1021/acscatal.5b01133 · Cited by 270
Self-citationMolecular Views on Mechanisms of Brønsted Acid-Catalyzed Reactions in Zeolites
Chizallet, C., Bouchy, C., Larmier, K., & Pirngruber, G. D. (2023) · Chemical Reviews · doi:10.1021/acs.chemrev.2c00896 · Cited by 263
Li, C., Vidal‐Moya, A., Miguel, P. J., Dědeček, J., Boronat, M., & Corma, A. (2018) · ACS Catalysis · doi:10.1021/acscatal.8b02112 · Cited by 230
Knott, B. C., Nimlos, C. T., Robichaud, D. J., Nimlos, M. R., Kim, S., & Gounder, R. (2017) · ACS Catalysis · doi:10.1021/acscatal.7b03676 · Cited by 224
Metadata
- 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
- 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
- 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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