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Full theoretical cycle for both Ethene and Propene formation during Methanol-to-Olefin conversion in H-ZSM-5

(2011) CHEMCATCHEM. 3(1). p.208-212
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Abstract
The methanol-to-olefin (MTO) process, catalyzed by acidic zeolites such as H-ZSM-5, provides an increasingly important alternative to the production of light olefins from crude oil. However, the various mechanistic proposals for methanol-to-olefin conversion have been strongly disputed for the past several decades. This work provides theoretical evidence that the experimentally suggested 'alkene cycle', part of a co-catalytic hydrocarbon pool, offers a viable path to the production of both propene and ethene, in stark contrast to the often-proposed direct mechanisms. This specific proposal hinges on repeated methylation reactions of alkenes, starting from propene, which occur easily within the zeolite environment. Subsequent cracking steps regenerate the original propene molecule, while also forming new propene and ethene molecules as primary products. Because the host framework stabilizes intermediate carbenium ions, isomerization and de-protonation reactions are extremely fast. Combined with earlier joint experimental and theoretical work on polymethylbenzenes as active hydrocarbon pool species, it is clear that, in zeolite H-ZSM-5, multiple parallel and interlinked routes operate on a competitive basis.
Keywords
zeolites, kinetics, hydrocarbons, heterogeneous catalysis, density functional calculations, ACIDIC ZEOLITES, CATALYTIC CRACKING, DIMETHYL ETHER, HYDROCARBONS, ALKENES, METHYLATION, MECHANISMS, HSAPO-34, METHYLBENZENES, SELECTIVITY

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MLA
Lesthaeghe, David, et al. “Full Theoretical Cycle for Both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5.” CHEMCATCHEM, vol. 3, no. 1, 2011, pp. 208–12, doi:10.1002/cctc.201000286.
APA
Lesthaeghe, D., Van der Mynsbrugge, J., Vandichel, M., Waroquier, M., & Van Speybroeck, V. (2011). Full theoretical cycle for both Ethene and Propene formation during Methanol-to-Olefin conversion in H-ZSM-5. CHEMCATCHEM, 3(1), 208–212. https://doi.org/10.1002/cctc.201000286
Chicago author-date
Lesthaeghe, David, Jeroen Van der Mynsbrugge, Matthias Vandichel, Michel Waroquier, and Veronique Van Speybroeck. 2011. “Full Theoretical Cycle for Both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5.” CHEMCATCHEM 3 (1): 208–12. https://doi.org/10.1002/cctc.201000286.
Chicago author-date (all authors)
Lesthaeghe, David, Jeroen Van der Mynsbrugge, Matthias Vandichel, Michel Waroquier, and Veronique Van Speybroeck. 2011. “Full Theoretical Cycle for Both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5.” CHEMCATCHEM 3 (1): 208–212. doi:10.1002/cctc.201000286.
Vancouver
1.
Lesthaeghe D, Van der Mynsbrugge J, Vandichel M, Waroquier M, Van Speybroeck V. Full theoretical cycle for both Ethene and Propene formation during Methanol-to-Olefin conversion in H-ZSM-5. CHEMCATCHEM. 2011;3(1):208–12.
IEEE
[1]
D. Lesthaeghe, J. Van der Mynsbrugge, M. Vandichel, M. Waroquier, and V. Van Speybroeck, “Full theoretical cycle for both Ethene and Propene formation during Methanol-to-Olefin conversion in H-ZSM-5,” CHEMCATCHEM, vol. 3, no. 1, pp. 208–212, 2011.
@article{1154842,
  abstract     = {{The methanol-to-olefin (MTO) process, catalyzed by acidic zeolites such as H-ZSM-5, provides an increasingly important alternative to the production of light olefins from crude oil. However, the various mechanistic proposals for methanol-to-olefin conversion have been strongly disputed for the past several decades. This work provides theoretical evidence that the experimentally suggested 'alkene cycle', part of a co-catalytic hydrocarbon pool, offers a viable path to the production of both propene and ethene, in stark contrast to the often-proposed direct mechanisms. This specific proposal hinges on repeated methylation reactions of alkenes, starting from propene, which occur easily within the zeolite environment. Subsequent cracking steps regenerate the original propene molecule, while also forming new propene and ethene molecules as primary products. Because the host framework stabilizes intermediate carbenium ions, isomerization and de-protonation reactions are extremely fast. Combined with earlier joint experimental and theoretical work on polymethylbenzenes as active hydrocarbon pool species, it is clear that, in zeolite H-ZSM-5, multiple parallel and interlinked routes operate on a competitive basis.}},
  author       = {{Lesthaeghe, David and Van der Mynsbrugge, Jeroen and Vandichel, Matthias and Waroquier, Michel and Van Speybroeck, Veronique}},
  issn         = {{1867-3880}},
  journal      = {{CHEMCATCHEM}},
  keywords     = {{zeolites,kinetics,hydrocarbons,heterogeneous catalysis,density functional calculations,ACIDIC ZEOLITES,CATALYTIC CRACKING,DIMETHYL ETHER,HYDROCARBONS,ALKENES,METHYLATION,MECHANISMS,HSAPO-34,METHYLBENZENES,SELECTIVITY}},
  language     = {{eng}},
  number       = {{1}},
  pages        = {{208--212}},
  title        = {{Full theoretical cycle for both Ethene and Propene formation during Methanol-to-Olefin conversion in H-ZSM-5}},
  url          = {{http://doi.org/10.1002/cctc.201000286}},
  volume       = {{3}},
  year         = {{2011}},
}

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