First principles location of the transition state for formation of dimethyl ether in a zeolite
Abstract
A new transition state searching algorithm has been used to determine the mechanism for methanol condensation to form dimethyl ether within the microporous environment of the zeolite, chabazite, using periodic boundary conditions and density functional theory.
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At Brønsted acid sites, DME can be formed via a concerted and a stepwise mechanism.
“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 [94]
In the concerted mechanism, two adsorbed MeOH react directly.
“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 [94]
In the stepwise mechanism, DME is formed through reaction of a surface methoxyspecies (SMS) with MeOH.
“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 [94]
Cites
Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., & Joannopoulos, J. D. (1992) · Reviews of Modern Physics · doi:10.1103/revmodphys.64.1045 · Cited by 9,693 · see citing works
Self-citationMechanism of methanol conversion into hydrocarbons over ZSM-5 zeolite
Ono, Y., & Mori, T. (1981) · Journal of the Chemical Society Faraday Transactions 1 Physical Chemistry in Condensed Phases · doi:10.1039/f19817702209 · Cited by 266 · see citing works
The Mechanism of Dimethyl Ether Formation from Methanol Catalyzed by Zeolitic Protons
Blaszkowski, S. R., & van Santen, R. A. (1996) · Journal of the American Chemical Society · doi:10.1021/ja954323k · Cited by 227 · see citing works
Structure and Dynamics of Methanol in a Zeolite
Nusterer, E., Blöchl, P. E., & Schwarz, K. (1996) · Angewandte Chemie International Edition in English · doi:10.1002/anie.199601751 · Cited by 89 · see citing works
In Situ Study of Reactive Intermediates of Methanol in Zeolites from First Principles Calculations
Shah, R., Gale, J. D., & Payne, M. C. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp9639509 · Cited by 78 · see citing works
Self-citationDynamical observation of the catalytic activation of methanol in zeolites
Štich, I., Gale, J. D., Terakura, K., & Payne, M. C. (1998) · Chemical Physics Letters · doi:10.1016/s0009-2614(97)01398-5 · Cited by 56 · see citing works
Self-citationComputational studies of the reaction of methanol at aluminosilicate Brønsted acid sites
Sinclair, P. E., & Catlow, C. R. A. (1996) · Journal of the Chemical Society Faraday Transactions · doi:10.1039/ft9969202099 · Cited by 41 · see citing works
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Milman, V., Winkler, B., White, J. A., Pickard, C. J., Payne, M. C., Akhmatskaya, E. V., & Nobes, R. H. (2000) · International Journal of Quantum Chemistry · doi:10.1002/(sici)1097-461x(2000)77:5 · Cited by 1,750 · see citing works
Self-citationUnderstanding the Failure of Direct CC Coupling in the Zeolite‐Catalyzed Methanol‐to‐Olefin Process
Lesthaeghe, D., Speybroeck, V. V., Marin, G. B., & Waroquier, M. (2006) · Angewandte Chemie International Edition · doi:10.1002/anie.200503824 · Cited by 238 · see citing works
Zhao, Y., & Truhlar, D. G. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp7112363 · Cited by 180 · see citing works
Pal, S., & Chandrakumar, K. R. S. (2000) · Journal of the American Chemical Society · doi:10.1021/ja993617t · Cited by 123 · see citing works
Svelle, S., Visur, M., Olsbye, U., Saepurahman, S., & Bjørgen, M. (2011) · Topics in Catalysis · doi:10.1007/s11244-011-9697-7 · Cited by 121 · see citing works
Ghorbanpour, A., Rimer, J. D., & Grabow, L. C. (2016) · ACS Catalysis · doi:10.1021/acscatal.5b02367 · Cited by 113 · see citing works
Lesthaeghe, D., Speybroeck, V. V., Marin, G. B., & Waroquier, M. (2007) · Industrial & Engineering Chemistry Research · doi:10.1021/ie0613974 · Cited by 105 · see citing works
Gray, W. K., Smail, F. R., Hitzler, M. G., Ross, S. K., & Poliakoff, M. (1999) · Journal of the American Chemical Society · doi:10.1021/ja991562p · Cited by 102 · see citing works
Methanol to Dimethyl Ether over ZSM-22: A Periodic Density Functional Theory Study
Moses, P. G., & Nørskov, J. K. (2013) · ACS Catalysis · doi:10.1021/cs300722w · Cited by 94 · see citing works
Understanding the Failure of Direct CC Coupling in the Zeolite‐Catalyzed Methanol‐to‐Olefin Process
Lesthaeghe, D., Speybroeck, V. V., Marin, G. B., & Waroquier, M. (2006) · Angewandte Chemie · doi:10.1002/ange.200503824 · Cited by 54 · see citing works
Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations
Govind, N., Andzelm, J., Reindel, K., & FitzGerald, G. B. (2002) · International Journal of Molecular Sciences · doi:10.3390/i3040423 · Cited by 52 · see citing works
DFT study of methanol conversion to hydrocarbons in a zeolite catalyst
Andzelm, J., Govind, N., FitzGerald, G. B., & Maiti, A. (2002) · International Journal of Quantum Chemistry · doi:10.1002/qua.10417 · Cited by 49 · see citing works
What are the possible structures for CN compounds? The example of C3N
Sandré, É., Pickard, C. J., & Colliex, C. (2000) · Chemical Physics Letters · doi:10.1016/s0009-2614(00)00539-x · Cited by 48 · see citing works
Methanol loading dependent methoxylation in zeolite H-ZSM-5
Matam, S. K., Nastase, S. A. F., Logsdail, A. J., & Catlow, C. R. A. (2020) · Chemical Science · doi:10.1039/d0sc01924k · Cited by 40 · see citing works
Applications of ab initio atomistic simulations to biology
Segall, M. (2002) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/14/11/310 · Cited by 39 · see citing works
Huber, P., Studt, F., & Plessow, P. N. (2022) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.2c00668 · Cited by 39 · see citing works
Room temperature methoxylation in zeolite H-ZSM-5: an operando DRIFTS/mass spectrometric study
Matam, S. K., Howe, R. F., Thetford, A., & Catlow, C. R. A. (2018) · Chemical Communications · doi:10.1039/c8cc07444e · Cited by 38 · see citing works
Lo, C. S., Radhakrishnan, R., & Trout, B. L. (2005) · Catalysis Today · doi:10.1016/j.cattod.2005.04.005 · Cited by 36 · see citing works
Vos, A. M., Schoonheydt, R. A., Proft, F. D., & Geerlings, P. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp026368v · Cited by 31 · see citing works
Trout, B. L., Suits, B. H., Gorte, R. J., & White, D. R. (2000) · The Journal of Physical Chemistry B · doi:10.1021/jp0028204 · Cited by 16 · see citing works
Huber, P., & Pleßow, P. N. (2023) · Catalysis Science & Technology · doi:10.1039/d2cy01779b · Cited by 13 · see citing works
The role of decarboxylation reactions during the initiation of the methanol-to-olefins process
Huber, P., & Pleßow, P. N. (2023) · Journal of Catalysis · doi:10.1016/j.jcat.2023.115134 · Cited by 11 · see citing works
Trends in the Reactivity of Proximate Aluminum Sites in H-SSZ-13
Smith, A. T., Pleßow, P. N., & Studt, F. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.1c03509 · Cited by 10 · see citing works
A First-Principle Study of Oxonium Ylide Mechanism over HSAPO-34 Zeolite
Wang, Y., Wang, C., Liu, H., & Xie, Z. (2010) · CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) · doi:10.1016/s1872-2067(09)60038-3 · Cited by 8 · see citing works
A complementary experimental and computational study on methanol adsorption isotherms of H-ZSM-5
Matam, S. K., Boudjema, L., Quesne, M. G., Taylor, J. D., & Catlow, C. R. A. (2025) · Physical Chemistry Chemical Physics · doi:10.1039/d4cp03761h · Cited by 5 · see citing works
Electronic Structure Calculations Using Self-Adaptive Multiscale Voronoi Basis Functions
Fabritiis, G. D., Sauro Succi, A., & Coveney, P. V. (2002) · Journal of Statistical Physics · doi:10.1023/a:1014558520631 · Cited by 3 · see citing works
Planewave pseudopotential modelling studies of zeolites
Gale, J. D. (2004) · Elsevier eBooks · doi:10.1016/b978-012164137-5/50006-6 · Cited by 2 · see citing works
Self-citationNeurock, M. (2002) · Springer eBooks · doi:10.1007/978-94-017-0765-7_8 · Cited by 2 · see citing works
(2007) · Royal Society of Chemistry eBooks · doi:10.1039/9781847557971-00148
- Authors
- Sandré, E., Payne, M. C., & Gale, J. D.
- Affiliations
- Imperial College London (GB)
- ORCID
- Gale, Julian D.
- Venue
- Chemical Communications
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 1998
- Issue
- 22
- Pages
- 2445-2446
- ISSN
- 1359-7345 (ISSN-L)
- 1364-548X
- OpenAlex
- W2023935100
- Cited by
- 29
- References
- 7
- Citations by year
- 2025: 1 · 2023: 2 · 2022: 1 · 2021: 1 · 2020: 1 · 2018: 1 · 2016: 1 · 2013: 1
- FWCI
- 1.46
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Chemical Communications (publishedVersion)
- Topics
- Physical Sciences › Chemistry › Inorganic Chemistry › Zeolite Catalysis and Synthesis
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Chemical Engineering › Catalysis › Catalysis and Oxidation Reactions
- Keywords
- dimethyl ether synthesis, chabazite zeolite, transition state, reaction mechanism, zeolite catalysis, periodic boundary conditions
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