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Theoretical study of environmental dependence of oxygen vacancy formation in CeO2
 

Summary: Theoretical study of environmental dependence of oxygen vacancy
formation in CeO2
Yong Jiang, James B. Adams,a
and Mark van Schilfgaarde
Science and Engineering of Materials Program, Arizona State University,
Tempe, Arizona 85287-1704 and Department of Chemical and Materials Engineering,
Arizona State University, Tempe, Arizona 85287-6006
Renu Sharma and Peter A. Crozier
Center for Solid State Science, Arizona State University, Tempe, Arizona 85287-1704
Received 4 March 2005; accepted 15 August 2005; published online 30 September 2005
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 PO2
. The effect of T and PO2
on the equilibrium
compositions of reduced ceria CeO2-x was also calculated and showed qualitative agreement with
gravimetric experiments. 2005 American Institute of Physics. DOI: 10.1063/1.2084324
Ceria CeO2 is an important material with a wide vari-

  

Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University

 

Collections: Materials Science