Oxygen vacancy formation and migration in CexTh1-xO2 (0 x 1) solid solution

Journal Article · Sat Jan 01 04:00:00 EST 2011 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/jp202016s· OSTI ID:1014236

Xiao, Haiyan ^[1]; Weber, William J ^[1]

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1. ORNL

A DFT+U method has been employed to investigate oxygen vacancy formation and migration in CexTh1-xO2. The addition of CeO2 into ThO2 significantly decreases the oxygen vacancy formation and migration energies. ThO2 doped with 50% CeO2 exhibits the lowest formation energy and when doped with 75% CeO2 exhibits the lowest migration energy, suggesting that introducing CeO2 into ThO2 promotes the formation of mobile oxygen vacancies. If the ceria content is less than 25%, the reduced CexTh1-xO2 becomes antiferromagnetic; whereas the ferromagnetic state dominates for x>25%, which may allow the manipulation of magnetic properties by varying the CeO2 concentration.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1014236
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 20 Vol. 115; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
MAGNETIC PROPERTIES
OXYGEN
SOLID SOLUTIONS
VACANCIES
ceria
defects
density functional theory
thoria