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

Perovskite-structured oxides are promising materials for proton conduction. We use first-principles calculations to investigate the chemical stability and proton conductivity of doped barium hafnate (BaHfO 3 ) and barium stannate (BaSnO 3 ). Previously, we [RSC Adv. 3 , 3333 (2013)] reported first-principles calculations examining the chemical stability and proton conductivity of B-site doped BaZrO 3 and found that Ga-doping gives the highest chemical stability and La-doping provides the highest proton conductivity in BaZrO 3 . We use density functional theory (DFT) calculations to examine two other host materials, BaHfO 3 and BaSnO 3 , using these two dopants, Ga and La. We find that doped BaHfO 3 is promising to study further in co-doping case, because Ga-doped BaHfO 3 demonstrates the high stability and La-doped BaHfO 3 shows the high proton conductivity compared to doped BaSnO 3 and doped BaZrO 3 . [ABSTRACT FROM AUTHOR]