Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (06): 663-667.doi: 10.3866/PKU.WHXB20050617

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Crystal Defect Behaviors in CeO2-based Electrolyte Doped with Alkaline Earth Oxides

MA Zhi-fang; LIANG Guang-chuan; LIANG Jin-sheng   

  1. Institute of Power Source & Ecomaterials Science, Hebei University of Technology, Tianjin 300130
  • Received:2004-11-04 Revised:2005-02-07 Published:2005-06-15
  • Contact: LIANG Guang-chuan E-mail:nyhbyjs@eyou.com

Abstract: The defect behaviors, such as defect complex formation and oxygen vacancy migration in ceria doped with alkaline earth oxides, including MgO, CaO, SrO, and BaO, were studied on the basis of energy minimization calculations. The result showed that CaO and SrO dissolve in CeO2 easier than MgO and BaO via an oxygen vacancy compensation mechanism. The association energy of neutral [CaCe″•VO••]× pair is the highest. The [VO•••MCe″•VO••]•• defect complex is not stable in ceria. The favorable route for oxygen vacancy, with the lowest migration energy, is between the second neighbor sites.

Key words: Energy minimization, Ceria, Solid electrolyte, Crystal defect, Alkaline earth oxide