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Theoretical investigation of the side-chain mechanism of the MTO process over H-SSZ-13 using DFT and calculations

Fečík, Michal 1; Plessow, Philipp N. ORCID iD icon 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 side-chain mechanism of the methanol-to-olefins process over the H-SSZ-13 acidic zeolite was investigated using periodic density functional theory with corrections from highly accurate ab intio calculations on large cluster models. Hexa-, penta- and tetramethylbenzene are studied as co-catalysts for the production of ethene and propene. The highest barrier, both of ethene and propene formation, is found for the methylation of the side-chain towards the formation of an ethyl or isopropyl group. All other barriers are found to be substantially lower. This leads to a clear selectivity for ethene since the elimination of ethene with a rather low barrier competes with methylation towards propene which requires a barrier that is more than 100 kJ mol$^{-1}$ higher.

Verlagsausgabe §
DOI: 10.5445/IR/1000134597
Veröffentlicht am 26.09.2021
DOI: 10.1039/d1cy00433f
Zitationen: 12
Web of Science
Zitationen: 11
Zitationen: 12
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Katalyseforschung und -technologie (IKFT)
Institut für Technische Chemie und Polymerchemie (ITCP)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2021
Sprache Englisch
Identifikator ISSN: 2044-4753, 2044-4761
KITopen-ID: 1000134597
HGF-Programm 38.03.02 (POF IV, LK 01) Power-based Fuels and Chemicals
Erschienen in Catalysis science & technology
Verlag Royal Society of Chemistry (RSC)
Band 11
Heft 11
Seiten 3826–3833
Vorab online veröffentlicht am 20.04.2021
Nachgewiesen in Web of Science
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