Characterizing chemical stability and proton conductivity of B-site doped barium hafnate (BaHfO₃) and barium stannate (BaSnO₃) with first principles modeling

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• 作者：Sung Gu Kang^a ; ^b ; ^{sgkang@ulsan.ac.kr} ; David S. Sholl^b
• 关键词：Perovskites ; Doping ; DFT calculations ; Carbonates ; Proton conduction
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：5 February 2017
• 年：2017
• 卷：693
• 期：Complete
• 页码：738-743
• 全文大小：497 K
• 卷排序：693

文摘

First-principles modeling was used to examine the chemical stability and proton conductivity of doped perovskite. We investigated the chemical stability and proton conductivity of doped BaHfO3 and doped BaSnO3. Doped Barium Hafnate showed the higher chemical stability (Ga) and proton conductivity (La) than doped Barium Stannate.