Understanding the enhancement of CaO on water gas shift reaction for H2 production by density functional theory
Xianyao Yan, Yingjie Li, Chunxiao Zhang, Yuzhuo Wang, Jianli Zhao, Zeyan Wang
Topics & Concepts
Water-gas shift reactionChemistryDensity functional theoryDissociation (chemistry)CatalysisReaction mechanismDesorptionAdsorptionReaction rateActivation energyElementary reactionMoleculeHydration reactionHalf-reactionPhysical chemistryComputational chemistryMaterials scienceKineticsOrganic chemistryCementPhysicsMetallurgyQuantum mechanicsChemical Looping and Thermochemical ProcessesCatalytic Processes in Materials ScienceIndustrial Gas Emission Control