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Effect of Impurities on the Initiation of the Methanol-to-Olefins Process: Kinetic Modeling Based on Ab Initio Rate Constants

Amsler, Jonas ORCID iD icon 1; Plessow, Philipp Nikolaus 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 relevance of a selection of organic impurities for the initiation of the MTO process was quantified in a kinetic model comprising 107 elementary steps with ab initio computed reaction barriers (MP2:DFT). This model includes a representative part of the autocatalytic olefin cycle as well as a direct initiation mechanism starting from methanol through CO-mediated direct C–C bond formation. We find that the effect of different impurities on the olefin evolution varies with the type of impurity and their partial pressures. The reactivity of the considered impurities for initiating the olefin cycle increases in the order formaldehyde < di-methoxy methane < CO < methyl acetate < ethanol < ethene < propene. In our kinetic model, already extremely low quantities of impurities such as ethanol lead to faster initiation than through direct C–C bond formation which only matters in complete absence of impurities. Graphic Abstract: [Figure not available: see fulltext.]

Verlagsausgabe §
DOI: 10.5445/IR/1000129108
Veröffentlicht am 29.01.2021
DOI: 10.1007/s10562-020-03492-6
Zitationen: 3
Web of Science
Zitationen: 3
Zitationen: 3
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Katalyseforschung und -technologie (IKFT)
Institut für Technische Chemie und Polymerchemie (ITCP)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 06.01.2021
Sprache Englisch
Identifikator ISSN: 1011-372X, 1572-879X
KITopen-ID: 1000129108
HGF-Programm 38.03.02 (POF IV, LK 01) Power-based Fuels and Chemicals
Erschienen in Catalysis letters
Verlag Springer
Band 15
Heft 9
Seiten 2595 - 2602
Schlagwörter Ab initio, DFT, Impurities, Kinetic modeling, MTO initiation
Nachgewiesen in Scopus
Web of Science
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