Abstract:To study the dependence of the relative stability of surface (V A ) and subsurface (V B ) oxygen vacancies with the crystal facet of CeO2, the reduced (100), ( 110) and ( 111) surfaces, with two different concentrations of vacancies, were investigated by means of density functional theory (DFT+U) calculations. The results show that the trend in the near-surface vacancy formation energies for comparable vacancy spacings, i.e. (110) < (100) < (111), does not follow that in the surface stability of the facets, i.… Show more
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