Theoretical investigation of the side-chain mechanism of the MTO process over H-SSZ-13 using DFT and <i>ab initio</i> calculations
Michal Fečík, Philipp N. Pleßow, Felix Studt
Abstract
The side-chain mechanism of the methanol-to-olefins process over the H-SSZ-13 acidic zeolite was investigated using periodic density functional theory with corrections from highly accurate <italic>ab intio</italic> calculations on large cluster models.
Topics & Concepts
Density functional theoryAb initioComputational chemistryChemistryMechanism (biology)MethanolSide chainCluster (spacecraft)Chain (unit)CatalysisZeolitePhysical chemistryPhysicsOrganic chemistryQuantum mechanicsComputer sciencePolymerProgramming languageZeolite Catalysis and SynthesisCatalytic Processes in Materials ScienceAdvanced Chemical Physics Studies