Multiscale modelling of CO2 reduction to methanol over industrial Cu/ZnO/Al2O3 heterogeneous catalyst: Linking ab initio surface reaction kinetics with reactor fluid dynamics
Andraž Pavlišič, Matej Huš, Anže Prašnikar, Blaž Likozar
Topics & Concepts
Computational fluid dynamicsKinetic Monte CarloCatalysisMass transferMethanolMultiscale modelingChemistryChemical reaction engineeringMolecular dynamicsAb initioDensity functional theoryChemical kineticsFormateMaterials scienceKineticsThermodynamicsMonte Carlo methodComputational chemistryPhysicsOrganic chemistryChromatographyMathematicsStatisticsQuantum mechanicsCatalysts for Methane ReformingCarbon Dioxide Capture TechnologiesCatalytic Processes in Materials Science