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Oxygen vacancy formation and their role in the CO2 activation on Ca doped ZrO2 surface: An ab-initio DFT study

Eugenio F. de Souza, Lucia G. Appel

2021Applied Surface Science45 citationsDOI

Topics & Concepts

Density functional theoryAb initioVacancy defectDopingChemical physicsAdsorptionMoleculeOxygenMaterials scienceAtom (system on chip)Cubic zirconiaAb initio quantum chemistry methodsComputational chemistryChemistryPhysical chemistryCrystallographyOrganic chemistryComposite materialEmbedded systemComputer scienceOptoelectronicsCeramicCatalytic Processes in Materials ScienceAdvancements in Solid Oxide Fuel CellsCatalysis and Oxidation Reactions
Oxygen vacancy formation and their role in the CO2 activation on Ca doped ZrO2 surface: An ab-initio DFT study | Litcius