Effect of Impurities on the Initiation of the Methanol-to-Olefins Process: Kinetic Modeling Based on Ab Initio Rate Constants

Abstract The relevance of a selection organic impurities for the initiation MTO process was quantified in kinetic model comprising 107 elementary steps with ab initio computed reaction barriers (MP2:DFT). This includes representative part autocatalytic olefin cycle as well direct mechanism starting from methanol through CO-mediated C–C bond formation. We find that effect different on evolution varies type impurity and their partial pressures. reactivity considered initiating increases order formaldehyde < di-methoxy methane CO methyl acetate ethanol ethene propene. In our model, already extremely low quantities such lead to faster than formation which only matters complete absence impurities. Graphic