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Issue 8, 2014
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Verification of the dual cycle mechanism for methanol-to-olefin conversion in HSAPO-34: a methylbenzene-based cycle from DFT calculations

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Abstract

Understanding the reaction mechanism of methanol-to-olefin (MTO) conversion is a challenging issue in zeolite catalysis. Using the BEEF-vdW functional with van der Waals (vdW) correction, we systematically investigated the methylbenzene (MB)-based side chain hydrocarbon pool (HP) mechanism in a HSAPO-34 zeotype catalyst. The inclusion of vdW correction is very important, especially in stabilizing the intermediates and transition states with delocalized ion pair structures. The rate-determining step is identified as the propagation of side alkyl chains via the methylation of exocyclic double bonds. No obvious difference was observed in catalytic activity between different hydrocarbon pool species (hexamethylbenzene, tetramethylbenzene, and p-xylene). Ethene appears to be more favorable than propene as the product. These theoretical results strongly support the dual cycle mechanism in which MB-based and olefin-based routes run simultaneously during the MTO conversion, and ethene is produced through the MB-based route.

Graphical abstract: Verification of the dual cycle mechanism for methanol-to-olefin conversion in HSAPO-34: a methylbenzene-based cycle from DFT calculations

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Publication details

The article was received on 28 Feb 2014, accepted on 22 Apr 2014 and first published on 22 Apr 2014


Article type: Paper
DOI: 10.1039/C4CY00262H
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Citation: Catal. Sci. Technol., 2014,4, 2631-2638
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    Verification of the dual cycle mechanism for methanol-to-olefin conversion in HSAPO-34: a methylbenzene-based cycle from DFT calculations

    C. Wang, Y. Wang and Z. Xie, Catal. Sci. Technol., 2014, 4, 2631
    DOI: 10.1039/C4CY00262H

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