Role of chromium in Cr–Fe oxide catalysts for high temperature water-gas shift reaction – A DFT study
Özgen Yalçın, Israel E. Wachs, Işık Önal
Topics & Concepts
CatalysisChromiumVacancy defectChemistryAb initioAdsorptionDensity functional theoryOxideHexavalent chromiumWater-gas shift reactionPhysical chemistryOxygenTransition metalInorganic chemistryComputational chemistryCrystallographyOrganic chemistryBiochemistryCatalytic Processes in Materials ScienceAdvanced Chemical Physics StudiesMagnetic Properties and Synthesis of Ferrites