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Title: First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO 3 (M=K, Rb, and Cs)

Journal Article · · Journal of the American Ceramic Society
DOI: https://doi.org/10.1111/jace.14839 · OSTI ID:1401295
ORCiD logo [1];  [2]
  1. School of Chemical Engineering University of Ulsan Ulsan Korea, School of Chemical and Biomolecular Engineering Georgia Institute of Technology Atlanta Georgia
  2. School of Chemical and Biomolecular Engineering Georgia Institute of Technology Atlanta Georgia
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Abstract First‐principles calculations were carried out to examine the chemical stability and proton conductivity of A‐site‐doped BaZrO 3 . In a previous study, we investigated these two properties of B‐site‐doped BaZrO 3 . [ RSC Adv. 3 [10] 3333‐3341 (2013)] Here, we investigated BaZrO 3 doped with K, Rb, and Cs at A‐sites. We found that K‐doped BaZrO 3 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 BaZrO 3 .

Sponsoring Organization:
USDOE
OSTI ID:
1401295
Journal Information:
Journal of the American Ceramic Society, Journal Name: Journal of the American Ceramic Society Journal Issue: 7 Vol. 100; ISSN 0002-7820
Publisher:
Wiley-BlackwellCopyright Statement
Country of Publication:
United States
Language:
English

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