Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory
Monika Gešvandtnerová, Dario Rocca, Tomáš Bučko
Topics & Concepts
ChemistryMordeniteCarbonylationAb initioDensity functional theoryMolecular dynamicsComputational chemistryPerturbation theory (quantum mechanics)MethanolCatalysisReaction dynamicsThermodynamicsZeoliteMoleculeQuantum mechanicsOrganic chemistryPhysicsCarbon monoxideZeolite Catalysis and SynthesisAdvanced Chemical Physics StudiesCatalytic Processes in Materials Science