| 초록 |
The chemical stability and proton conductivity of K-, Rb-, or Cs-doped BaZrO3 were examined using first-principles density functional theory calculations. Our studies indicated that K-doped BaZrO3 demonstrated the highest proton conductivity and chemical stability among the other examined A-site dopants. Notably, there was a lack of a trade-off relationship between chemical stability and proton conductivity in A-site doped BaZrO3. The ideas we obtained from our calculations will provide a practical guidance to design potentially promising proton-conducting perovskites in future. |
