Theoretical study of environmental dependence of oxygen vacancy formation in CeO 2

Yong Jiang, James Adams, Mark Van Schilfgaarde, Renu Sharma, Peter Crozier

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Abstract

Density functional methods were used to study the environmental dependence of O vacancy formation in CeO2. It was found that an O vacancy in the 2+ charged state has the lowest formation energy for a wide range of Fermi energies (EF) from 0 to ∼1.9 eV, while a neutral vacancy becomes the most stable at higher EF values. The O vacancy formation energy can be strongly affected by temperature (T) and the partial pressure of oxygen (P O2). The effect of T and P O2 on the equilibrium compositions of reduced ceria (CeO2-x) was also calculated and showed qualitative agreement with gravimetric experiments.

Original languageEnglish (US)
Article number141917
Pages (from-to)1-3
Number of pages3
JournalApplied Physics Letters
Volume87
Issue number14
DOIs
StatePublished - Oct 3 2005

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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