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J. Korean Ceram. Soc. > Volume 48(2); 2011 > Article
Journal of the Korean Ceramic Society 2011;48(2): 195.
doi: https://doi.org/10.4191/kcers.2011.48.2.195
BaZrO3에서의 프로톤 전도와 상호작용에 대한 CuO의 영향
정용찬, 김대희, 김병국1, 김영철
한국기술교육대학교 신소재공학과
1한국과학기술연구원 고온에너지재료센터
Effect of Copper Oxide on Migration and Interaction of Protons in Barium Zirconate
Yong-Chan Jeong, Dae-Hee Kim, Byung-Kook Kim1, Yeong-Cheol Kim
Department of Materials Engineering, Korea University of Technology and Education
1High Temperature Energy Materials Center, Korea Institute of Science and Technology
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.
Key words: Proton conductor, Barium zirconate, Sintering aid, Copper oxide, Density functional theory
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