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A new mechanistic proposal for the aromatic cycle of the MTO process based on a computational investigation for H-SSZ-13

Plessow, Philipp N. ORCID iD icon 1; Enss, Annika E. 1; Huber, Philipp 1; Studt, Felix 1,2
1 Institut für Katalyseforschung und -technologie (IKFT), Karlsruher Institut für Technologie (KIT)
2 Institut für Technische Chemie und Polymerchemie (ITCP), Karlsruher Institut für Technologie (KIT)


The paring mechanism of the aromatic cycle of the hydrocarbon pool is reinvestigated based on the heptamethylbenzenium cation adsorbed within H-SSZ-13 using quantum chemical calculations. Based on the outcome of our calculations we propose a modified mechanism to that presently existing in the literature, where ring contraction starts from hexamethylmethylenecyclohexadiene. After protonation and ring contraction, the unsaturated methylene side chain remains throughout this mechanism. This new mechanistic proposal avoids the formation of antiaromatic intermediates present in current proposals for the paring mechanism. The barriers for the modified paring mechanism are found to be significantly lower than those for the original proposal, being in the range from 130–150 kJ mol−1 at 400 °C and are thus accessible at typical MTO conditions.

Verlagsausgabe §
DOI: 10.5445/IR/1000148297
Veröffentlicht am 02.08.2022
DOI: 10.1039/D2CY00021K
Zitationen: 6
Web of Science
Zitationen: 6
Zitationen: 6
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Katalyseforschung und -technologie (IKFT)
Institut für Technische Chemie und Polymerchemie (ITCP)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 06.06.2022
Sprache Englisch
Identifikator ISSN: 2044-4753, 2044-4761
KITopen-ID: 1000148297
HGF-Programm 38.03.02 (POF IV, LK 01) Power-based Fuels and Chemicals
Erschienen in Catalysis Science and Technology
Verlag Royal Society of Chemistry (RSC)
Band 12
Heft 11
Seiten 3516–3523
Nachgewiesen in Dimensions
Web of Science
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