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@ARTICLE{Koettgen:867884,
      author       = {Koettgen, Julius and Grieshammer, Steffen and Hein, Philipp
                      and Grope, Benjamin O. H. and Nakayama, Masanobu and Martin,
                      Manfred},
      title        = {{U}nderstanding the ionic conductivity maximum in doped
                      ceria: trapping and blocking},
      journal      = {Physical chemistry, chemical physics},
      volume       = {20},
      number       = {21},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2019-06486},
      pages        = {14291 - 14321},
      year         = {2018},
      abstract     = {Materials with high oxygen ion conductivity and low
                      electronic conductivity are required for electrolytes in
                      solid oxide fuel cells (SOFC) and high-temperature
                      electrolysis (SOEC). A potential candidate for the
                      electrolytes, which separate oxidation and reduction
                      processes, is rare-earth doped ceria. The prediction of the
                      ionic conductivity of the electrolytes and a better
                      understanding of the underlying atomistic mechanisms provide
                      an important contribution to the future of sustainable and
                      efficient energy conversion and storage. The central aim of
                      this paper is the detailed investigation of the relationship
                      between defect interactions at the microscopic level and the
                      macroscopic oxygen ion conductivity in the bulk of doped
                      ceria. By combining ab initio density functional theory
                      (DFT) with Kinetic Monte Carlo (KMC) simulations, the oxygen
                      ion conductivity is predicted as a function of the doping
                      concentration. Migration barriers are analyzed for energy
                      contributions, which are caused by the interactions of
                      dopants and vacancies with the migrating oxygen vacancy. We
                      clearly distinguish between energy contributions that are
                      either uniform for forward and backward jumps or favor one
                      migration direction over the reverse direction. If the
                      presence of a dopant changes the migration energy
                      identically for forward and backward jumps, the resulting
                      energy contribution is referred to as blocking. If the
                      change in migration energy due to doping is different for
                      forward and backward jumps of a specific ionic
                      configuration, the resulting energy contributions are
                      referred to as trapping. The influence of both effects on
                      the ionic conductivity is analyzed: blocking determines the
                      dopant fraction where the ionic conductivity exhibits the
                      maximum. Trapping limits the maximum ionic conductivity
                      value. In this way, a deeper understanding of the underlying
                      mechanisms determining the influence of dopants on the ionic
                      conductivity is obtained and the ionic conductivity is
                      predicted more accurately. The detailed results and insights
                      obtained here for doped ceria can be generalized and applied
                      to other ion conductors that are important for SOFCs and
                      SOECs as well as solid state batteries.},
      cin          = {IEK-12 / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217 / $I:(DE-82)080012_20140620$},
      pnm          = {131 - Electrochemical Storage (POF3-131) / Attempt
                      frequency of oxygen ion jumps in doped ceria
                      $(jhpc27_20151101)$},
      pid          = {G:(DE-HGF)POF3-131 / $G:(DE-Juel1)jhpc27_20151101$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:29479588},
      UT           = {WOS:000434246300002},
      doi          = {10.1039/C7CP08535D},
      url          = {https://juser.fz-juelich.de/record/867884},
}