| 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 |
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| ABSTRACT |
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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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