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Publication Detail
Zirconium dioxide topological surfaces with low coordination sites
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Xia X, Oldman RJ, Catlow CRA
  • Publisher:
    ROYAL SOC CHEMISTRY
  • Publication date:
    2011
  • Pagination:
    14549, 14558
  • Journal:
    J MATER CHEM
  • Volume:
    21
  • Issue:
    38
  • Print ISSN:
    0959-9428
  • Language:
    EN
  • Keywords:
    YTTRIUM-STABILIZED ZIRCONIA, AUGMENTED-WAVE METHOD, ELECTRONIC-STRUCTURE, PARTIAL OXIDATION, SYNTHESIS GAS, CRYSTAL STRUCTURE, OXYGEN-EXCHANGE, ZRO2, METHANE, ENERGY
  • Addresses:
    Xia, X
    UCL
    Dept Chem
    London
    WC1H 0AJ
    England
Abstract
Density functional theory has been applied to model the plane and topologically complex surfaces for pure and yttrium stabilized cubic ZrO2. For pure ZrO2, the dominance of the (111) plane surface found in previous studies has been confirmed. Based on this surface, a series of stepped, cornered and kinked surfaces has been constructed and optimized. We observe a trend relating a decrease in stability to the decrease in the oxygen coordination number of surface Zr ions which occurs with increasing surface topological complexity. For yttrium stabilized zirconia (YSZ), the segregation of yttrium to the (111) surface predicted previously has been confirmed. As for pure ZrO2, the most stable stepped surface topology has been identified and shown to be only slightly less stable than the planar surface.
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