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@ARTICLE{Grieshammer:841164,
      author       = {Grieshammer, Steffen Paul},
      title        = {{D}efect {I}nteractions in the
                      {C}e{O}$_{2}$–{Z}r{O}$_{2}$–{Y}$_{2}${O}$_{3}$ {S}olid
                      {S}olution},
      journal      = {The journal of physical chemistry / C},
      volume       = {121},
      number       = {28},
      issn         = {1932-7455},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2017-08260},
      pages        = {15078 - 15084},
      year         = {2017},
      abstract     = {The solid solutions CeO2–ZrO2 and CeO2–ZrO2–Y2O3 are
                      of interest for applications in industrial catalysis and
                      automotive exhaust purification and possess high oxygen
                      storage capacity. The reduction properties are greatly
                      influenced by the interaction of defects in the ceria host
                      lattice. The large number of different defects complicates
                      the description of these materials. In this study, the
                      interactions of defects in cerium oxide substituted with
                      zirconium oxide and yttrium oxide were investigated, both
                      for stoichiometric and nonstoichiometric composition, by
                      means of density functional theory and Monte Carlo
                      simulations. From the simulations, the impact of defect
                      interactions on the energy of reduction was obtained. In
                      agreement with experimental data, substitution with
                      zirconium oxide leads to a strong decrease of the energy of
                      reduction, which originated from the association between
                      oxygen vacancies and zirconium ions. Detailed analysis of
                      the calculated structures reveals pronounced local
                      relaxation as the origin of the strong association.},
      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) / Ab-initio study
                      of structure, conductivity and thermodynamics of doped and
                      non-stoichiometric ceria $(jara0035_20141101)$},
      pid          = {G:(DE-HGF)POF3-131 / $G:(DE-Juel1)jara0035_20141101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000406355700011},
      doi          = {10.1021/acs.jpcc.7b03507},
      url          = {https://juser.fz-juelich.de/record/841164},
}