Journal of the Korean Ceramic Society (한국세라믹학회지)

The Korean Ceramic Society (한국세라믹학회)
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Effect of Copper Oxide on Migration and Interaction of Protons in Barium Zirconate

BaZrO3에서의 프로톤 전도와 상호작용에 대한 CuO의 영향

  • Jeong, Yong-Chan (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Kim, Dae-Hee (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Kim, Byung-Kook (High Temperature Energy Materials Center, Korea Institute of Science and Technology) ;
  • Kim, Yeong-Cheol (Department of Materials Engineering, Korea University of Technology and Education)
  • 정용찬 (한국기술교육대학교 신소재공학과) ;
  • 김대희 (한국기술교육대학교 신소재공학과) ;
  • 김병국 (한국과학기술연구원 고온에너지재료센터) ;
  • 김영철 (한국기술교육대학교 신소재공학과)
  • Received : 2011.01.06
  • Accepted : 2011.03.16
  • Published : 2011.03.31
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Abstract

The effect of copper oxide on migration and interaction of protons in barium zirconate was investigated using density functional theory. One copper atom was substituted for a zirconium atom site, and a proton was added to a $3{\times}3{\times}3$ barium zirconate superstructure. An energy barrier of 0.89 eV for proton migration was the highest among several energy barriers. To investigate the interaction between multiple protons and a copper atom, two protons were added to the superstructure. Various proton positions were determined by the interaction between the two protons and the copper atom.

Keywords

References

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