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Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study

Xincheng Tang, Hucheng Zhang, Chunhua Sun, Xinqi Qiao, Dehao Ju

2021Surface Science22 citationsDOI

Topics & Concepts

AdsorptionCatalysisCopperDensity functional theoryCarbon monoxideChemistryHydrogenVacancy defectMethanolElectron transferPhysical chemistryInorganic chemistryChemical physicsComputational chemistryCrystallographyOrganic chemistryCatalytic Processes in Materials ScienceCatalysts for Methane ReformingCatalysis and Hydrodesulfurization Studies
Adsorption mechanisms over ZrO2-modified Cu(1 1 1) surface for X (CH3OH, H2O and CO): A DFT+U Study | Litcius