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Keywords:

  • ab initio calculations;
  • arenes;
  • heterogeneous catalysis;
  • methanol-to-olefin process;
  • zeolites
Thumbnail image of graphical abstract

A glove for the purpose: The kind of olefins obtained from methanol in zeolites is strongly dependent on specific combinations of the intermediate organic hydrocarbon-pool species and zeolite topology (see picture). If the cage is too large, neutral species are favored over reactive cations. If the cage is too small, transition-state-shape selectivity poses severe limitations on the reactivity of bulkier species.