Impact of doping on the ionic conductivity of ceria: A comprehensive model

Hao Wang, Alexander Chroneos, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

Doped 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.
Original languageEnglish (US)
Pages (from-to)224705
JournalThe Journal of Chemical Physics
Volume138
Issue number22
DOIs
StatePublished - Jun 13 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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