| Y-doped BaZrO3에서의 산소 공공과 프로톤의 이동 |
| 김대희, 정용찬, 박종성1, 김병국1, 김영철 |
한국기술교육대학교 신소재공학과
1한국과학기술연구원 에너지재료연구단 |
| Transfer of Oxygen Vacancy and Proton in Y-doped BaZrO3 |
| Dae-Hee Kim, Yong-Chan Jeong, Jong-Sung Park1, Byung-Kook Kim1, Yeong-Cheol Kim |
Department of Materials Engineering, Korea University of Technology and Education
1Center for Energy Materials Research, Korea Institute of Science and Technology |
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| ABSTRACT |
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We studied the transfer of oxygen vacancy and proton in Y-doped BaZr$O_3$ (BYZ) using density functional theory (DFT). An oxygen vacancy was generated in the $2{times}2{times}2$ BYZ superstructure by replacing two Zr atoms with two Y atoms to satisfy the charge neutrality condition. The O vacancy transfer between the first and second nearest O atom sites from a Y atom showed the lowest activation energy barrier of 0.42 eV, compared to the other transfers between first and first, and second and second in the superstructure. Two protons were inserted in the structure by adding a proton and hydroxyl that were supplied by the dissociation of a water molecule. The two protons bonded to the first and second nearest O atoms were energetically the most favorable. The activation energy barrier for a proton transfer in the structure was 0.51 eV, when either proton transferred to its neighbor O atom. This value was well matched with the experimentally determined one. |
| Key words:
Proton conductor, Perovskite oxide, BaZrO$_3$, BYZ, Computer simulation |
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