- Y-doped BaZrO3에서의 산소 공공과 프로톤의 이동
- ㆍ 저자명
- 김대희,정용찬,박종성,김병국,김영철,Kim. Dae-Hee,Jeong. Yong-Chan,Park. Jong-Sung,Kim. Byung-Kook,Kim. Yeong-Cheol
- ㆍ 간행물명
- 한국세라믹학회지
- ㆍ 권/호정보
- 2009년|46권 6호|pp.695-699 (5 pages)
- ㆍ 발행정보
- 한국세라믹학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
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 $2{ imes}2{ imes}2$ 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.