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Autor:
Matthias Vandichel, David Lesthaeghe, Jeroen Van der Mynsbrugge, Michel Waroquier, Karen Hemelsoet, Veronique Van Speybroeck, An Ghysels, Guy B. Marin
Publikováno v:
Journal of the American Chemical Society
Methylations of ethene, propene, and butene by methanol over the acidic microporous H-ZSM-5 catalyst are studied by means of state of the art computational techniques, to derive Arrhenius plots and rate constants from first principles that can direct