Comparison and correlation of structural disorder caused by anion Frenkel in affecting ion conduction of La2Hf2O7 and La2Mo2O9 as high performance electrolytes in SOFCs

Mingzi Sun, Bolong Huang

Research output: Journal article publicationJournal articleAcademic researchpeer-review

6 Citations (Scopus)


La2Hf2O7 and La2Mo2O9 as potential electrolytes for solid oxide fuel cells (SOFCs) have been investigated through first-principles calculations to understand the mechanism of ion motion. In La2Hf2O7, three unique types of positions that can form anion-Frenkel (a-Fr) pairs have been screened out and a reasonable continuous diffusion path constructed by these migration sites has also been suggested as the dominant cause of ion conduction. On the other side, excellent ion conductivity in La2Mo2O9 is more based on the short-range disorder induced by mobile structure. The thermodynamic properties comparison of La2Mo2O9 and La2Hf2O7 shows that the formation of a-Fr pairs in La2Mo2O9 will start at lower temperature because of higher degree of structural disorder and less constraints on oxygen ions.
Original languageEnglish
Pages (from-to)3317-3322
Number of pages6
JournalMRS Advances
Issue number54
Publication statusPublished - 1 Jan 2017


  • defects
  • ionic conductor
  • lanthanide

ASJC Scopus subject areas

  • Mechanical Engineering
  • Mechanics of Materials
  • Materials Science(all)
  • Condensed Matter Physics

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