Unraveling the active site for CO2 hydrogenation to methanol over Cu/ZnO catalysts: insights from DFT and microkinetic modeling
Bowen Zhang, Pengfei Du, Jingyuan Mei, Xinxin Tian, Shuanglin Qu
Topics & Concepts
ChemistryMethanolCatalysisActive siteOverlayerDissociation (chemistry)Heterogeneous catalysisReaction intermediatePhotochemistryReaction mechanismMethanationComputational chemistryDensity functional theoryCarbon monoxideInorganic chemistryChemical engineeringChemical reactionReaction rateCatalysts for Methane ReformingCatalytic Processes in Materials ScienceCarbon Dioxide Capture Technologies