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Probing the mechanism of H2 production in water gas shift reaction over Ce-modified CaO: A DFT study

Xianyao Yan, Yingjie Li, Chaoying Sun, Leizhe Chu, Yang Liguo, Xiaoxu Fan

2022Journal of the Energy Institute21 citationsDOI

Topics & Concepts

Water-gas shift reactionDensity functional theoryChemistryAdsorptionReaction mechanismDesorptionPhysical chemistryElectron transferCatalysisRedoxInorganic chemistryComputational chemistryBiochemistryIndustrial Gas Emission ControlCatalytic Processes in Materials ScienceChemical Looping and Thermochemical Processes
Probing the mechanism of H2 production in water gas shift reaction over Ce-modified CaO: A DFT study | Litcius