Identification of active sites for CO<sub>2</sub>hydrogenation in Fe catalysts by first-principles microkinetic modelling
Seung Ju Han, Sun-Mi Hwang, Hae‐Gu Park, Chundong Zhang, Ki‐Won Jun, Seok Ki Kim
Abstract
The active phase of Fe catalysts for RWGS is identified and an efficient promoter is proposed using DFT-microkinetics.
Topics & Concepts
CatalysisIdentification (biology)Active sitePhase (matter)ChemistryGas phaseChemical engineeringMaterials scienceCombinatorial chemistryPhysical chemistryOrganic chemistryEngineeringBiologyBotanyCatalysts for Methane ReformingCatalytic Processes in Materials ScienceMembrane Separation and Gas Transport