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First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO3 (M=K, Rb, and Cs)

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First‐principles calculations were carried out to examine the chemical stability and proton conductivity of A‐site‐doped BaZrO3. In a previous study, we investigated these two properties of B‐site‐doped BaZrO3. [RSC Adv. 3 [10] 3333‐3341 (2013)] Here, we investigated BaZrO3 doped with K, Rb, and Cs at A‐sites. We found that K‐doped BaZrO3 showed the highest proton conductivity and chemical stability among the examined A‐site dopants with respect to the carbonate formation reaction. Remarkably, there is a lack of a trade‐off relationship between chemical stability and proton conductivity in A‐site‐doped BaZrO3.
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Keywords: density functional theory; first‐principles modeling; perovskites; proton‐conductivity

Document Type: Research Article

Publication date: July 1, 2017

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