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Theoretical study of environmental dependence of oxygen vacancy formation in
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View: Figures


Image of FIG. 1.
FIG. 1.

(Color) (a) A comparison of O vacancy formation energies at different vacancy charge states. Once the Fermi energy is fixed, the formation energy difference between two charge states is independent of oxygen chemical potentials, so we plot only the relative energy values vs Fermi energies, with taking the neutral vacancy as reference. Vertical dotted lines stand for the band gaps calculated by different methods. (b) A superposition of an electron charge density difference (CDD) contour plot (taken slightly above the cerium plane, in blue-red color scale) and the isosurfaces of (in gray) in the defective cell with a O vacancy. This view is taken along the [100] direction. Relaxation around the vacancy causes charge transfers to the O -like orbital and the Ce orbital.

Image of FIG. 2.
FIG. 2.

(a) calculated formation energy of a neutral O vacancy in the supercell varies with oxygen partial pressures and temperatures. (b) The calculated relation of equilibrium composition of ceria vs and in comparison with gravimetric experiments (see Ref. 6).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of environmental dependence of oxygen vacancy formation in CeO2