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- W2324183729 abstract "In the search for greener and cheaper manufacturing routines for the key chemical compounds ethylene and propylene, the conversion process of methanol to olefins (MTO) is becoming more and more vital. Methanol can be made from natural gas or coal via synthesis gas. The transformation to the smaller olefins occurs over microporous solid acids, such as zeolites and zeotype materials. ZSM-5 and SAPO-34 are currently the most applied representatives in industry. Other materials however also show promising product distributions [1]. Unraveling the underlying reaction mechanism of the complex MTO process has already shown to be very challenging. Ab initio calculations, in combination with experimental data, are in strong support of the “hydrocarbon pool model” as opposed to a direct (C-C coupling) route [2,3].The hydrocarbon pool has been described as a catalytic scaffold inside the zeolite building, consisting of polymethylbenzenes [4] or alkenes [5] and their cationic derivatives. The continued growth of these initially active carbonaceous species within the channels and pores of the periodic structure is an undesired side effect resulting from secondary reactions, leading to blockage and ultimately to the deactivation of the catalyst. It is however not clear whether larger aromatics should be regarded as passive coke or rather as hydrocarbon pool species that still allow an active route. Theoretical calculations can provide important insights regarding this activity behavior. In order to model the growth process of aromatic species, methylation reactions at fused bicyclic species are examined by means of advanced computational methods. A protonated high-silicon zeolite with chabazite topology [6] is compared with its silicoaluminophosphate analogue (SAPO-34), allowing to study the influence of material composition and the comparison with experimental data [7]." @default.
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- W2324183729 date "2010-01-01" @default.
- W2324183729 modified "2023-09-27" @default.
- W2324183729 title "Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition" @default.
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