A new mechanistic proposal for the aromatic cycle of the MTO process based on a computational investigation for H-SSZ-13
Philipp N. Pleßow, Annika E. Enss, Philipp Huber, Felix Studt
Abstract
The paring mechanism of the aromatic cycle of the hydrocarbon pool is reinvestigated based on the heptamethylbenzenium cation adsorbed within H-SSZ-13 using quantum chemical calculations.
Topics & Concepts
Quantum chemicalChemistryComputational chemistryMechanism (biology)CatalysisProcess (computing)Catalytic cycleAdsorptionHydrocarbonBiochemical engineeringCombinatorial chemistryOrganic chemistryComputer scienceMoleculePhysicsQuantum mechanicsEngineeringOperating systemZeolite Catalysis and SynthesisCatalysis and Oxidation ReactionsCatalytic Processes in Materials Science