Kim, D.-H. Jeong, Y.-C. Park, J.-S. Kim, B.-K. Kim, Y.-C. 2024-01-20T20:30:17Z 2024-01-20T20:30:17Z 2021-09-02 2009-12 1229-7801 https://pubs.kist.re.kr/handle/201004/131948 We studied the transfer of oxygen vacancy and proton in Y-doped BaZrO 3 (BYZ) using density functional theory (DFT). An oxygen vacancy was generated in the 2×2×2 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. Korean Y-doped BaZrO3에서의 산소 공공과 프로톤의 이동 Transfer of oxygen vacancy and proton in Y-doped BaZrO3 Article 10.4191/KCERS.2009.46.6.695 1 Journal of the Korean Ceramic Society, v.46, no.6, pp.695 - 699 Journal of the Korean Ceramic Society 46 6 695 699 N scopus kci ART001392497 2-s2.0-77956224333 Article BaZrO3 BYZ Charge neutrality Perovskite oxide Proton conductor Vacancy transfer Water molecule Y-doped Activation energy Atoms Barium compounds Computational methods Computer simulation Crack initiation Density functional theory Energy barriers Oxygen Perovskite Protons Zirconium Oxygen vacancies BaZrO3 BYZ Computer simulation Perovskite oxide Proton conductor