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- W2300926703 abstract "Introduction Homogeneously catalyzed ethylene oligomerization is an established industrial process, mainly resulting in even carbon atom numbered alpha alkenes. Heterogeneous catalysis is preferred, however, e.g. because of environmental reasons and for avoiding a catalyst separation step from the product. Moreover, heterogeneous catalysis offers more opportunities to tune the product distribution and corresponding yields to the market demands, i.e. even-numbered, linear α-alkenes versus a high octane fuel blend hydrocarbon mixture [1]. The present work aims at developing an active, stable and selective catalyst for ethylene oligomerization. This challenge is addressed via fundamental modeling using Single-Event MicroKinetics (SEMK) [2]. Model parameters are determined which can be classified as kinetic and catalyst descriptors. The first type of parameters is specific to the reaction family considered and independent from the catalyst, while the latter specifically accounts for the effect of catalyst properties, such as Si/Al ratio, metal ion site concentration... on the kinetics, e.g. via chemisorption enthalpies, sterical constraint factors,... Through simulation, the catalyst descriptors can be varied in order to identify optimal catalyst behavior defined in terms of product selectivity or yield. When brought into contact with an acid catalyst, ethylene is relatively stable at mild conditions because it can only form primary carbenium ions [3]. Therefore, typically a metal ion function is introduced to activate ethylene and dimerize it to butylene. Consecutive ethylene insertions are possible on metal ion sites but also on the acid sites, because of the involvement of more stable secondary carbenium ions. In the present work, for kinetic modeling purposes, the kinetics occurring on the metal ion sites are aimed at, i.e. in the absence of acid catalyzed oligomerization." @default.
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- W2300926703 date "2011-01-01" @default.
- W2300926703 modified "2023-09-23" @default.
- W2300926703 title "Towards an optimal ethylene oligomerization catalyst based on single-event microkinetic modelling" @default.
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