Refinement of the supramolecular concept in methanol-to-olefin catalysis

D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier
Studies in Surface Science and Catalysis
170, 1668-1676


The supramolecular character of methanol-to-olefin conversion in acidic zeolites is thoroughly investigated from a theoretical viewpoint. State-of-the-art modeling techniques have not only led to an absolute rejection of the intensively studied direct mechanisms, but have also provided additional insights into the alternative hydrocarbon pool proposal. The role of various external factors such as zeolite topology on the formation of crucial carbenium ions is discussed and the establaished supramolecular picture is refined.