Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects

Danny E. P. Vanpoucke*, Patrick Bultinck, Stefaan Cottenier, Veronique Van Speybroeck, Isabel Van Driessche

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

75 Citations (Web of Science)

Abstract

The modification of CeO2 properties by means of aliovalent doping is investigated within the ab initio density functional theory framework. Lattice parameters, dopant atomic radii, bulk moduli and thermal expansion coefficients of fluorite type Ce1-xMxO2-y (with M = Mg, V, Co, Cu, Zn, Nb, Ba, La, Sm, Gd, Yb, and Bi) are presented for 0.00

Original languageEnglish
Pages (from-to)13723-13737
Number of pages15
JournalJournal of Materials Chemistry. A, Materials for Energy and Sustainability
Volume2
Issue number33
DOIs
Publication statusPublished - 7 Sep 2014
Externally publishedYes

Keywords

  • EARTH-DOPED CERIA
  • THERMAL-EXPANSION COEFFICIENT
  • X-RAY-DIFFRACTION
  • BUFFER LAYERS
  • SOLID-SOLUTIONS
  • ELECTRICAL-PROPERTIES
  • IONIC-CONDUCTIVITY
  • GROUND-STATE
  • CO OXIDATION
  • IN-SITU

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