Impact of doping on the ionic conductivity of ceria: A comprehensive model
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Computational Physics and Materials Science (CPMS)
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AbstractDoped ceria is considered as an electrolyte for solid oxide fuel cell applications. The introduction of dopants in the ceria lattice will affect its electronic structure and, in turn, its ionic conductivity. Simulation of these issues using density functional theory becomes complicated by the random distribution of the constituent atoms. Here we use the generalized gradient approximation with on-site Coulomb interaction in conjunction with the special quasirandom structures method to investigate 18.75% and 25% Y, Gd, Sm, Pr, and La doped ceria. The calculated lattice constants and O migration energies allow us to explain the behavior of the conductivity as obtained in experiments.
CitationWang H, Chroneos A, Schwingenschlögl U (2013) Impact of doping on the ionic conductivity of ceria: A comprehensive model. The Journal of Chemical Physics 138: 224705. doi:10.1063/1.4809986.
JournalThe Journal of Chemical Physics
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