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

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

Research output: Contribution to journalArticle

48 Citations (Scopus)

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

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oxygen
energy of formation
partial pressure
temperature
energy

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

Theoretical study of environmental dependence of oxygen vacancy formation in CeO 2 . / Jiang, Yong; Adams, James; Van Schilfgaarde, Mark; Sharma, Renu; Crozier, Peter.

In: Applied Physics Letters, Vol. 87, No. 14, 141917, 03.10.2005, p. 1-3.

Research output: Contribution to journalArticle

Jiang, Yong ; Adams, James ; Van Schilfgaarde, Mark ; Sharma, Renu ; Crozier, Peter. / Theoretical study of environmental dependence of oxygen vacancy formation in CeO 2 In: Applied Physics Letters. 2005 ; Vol. 87, No. 14. pp. 1-3.
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