Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 21, Pages 9974-9986Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp54811b
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Funding
- German Federal Ministry of Economics and Technology
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We investigate the dopant distribution and its influence on the oxygen ion conductivity of ceria doped with rare earth oxides by combining density functional theory and Monte Carlo simulations. We calculate the association energies of dopant pairs, oxygen vacancy pairs and between dopant ions and oxygen vacancies by means of DFT + U including finite size corrections. The cation coordination numbers from ensuing Metropolis Monte Carlo simulations show remarkable agreement with experimental data. Combining Metropolis and Kinetic Monte Carlo simulations we find a distinct dependence of the ionic conductivity on the dopant distribution and predict long term degradation of electrolytes based on doped ceria.
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