Characterizing chemical stability and proton conductivity of B-site doped barium hafnate (BaHfO3) and BARIUM STANNATE (cas 12009-18-6) (BaSnO3) with first principles modeling

Add time:07/31/2019    Source:sciencedirect.com

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 (BaHfO3) and BARIUM STANNATE (cas 12009-18-6) (BaSnO3). Previously, we [RSC Adv. 3, 3333 (2013)] reported first-principles calculations examining the chemical stability and proton conductivity of B-site doped BaZrO3 and found that Ga-doping gives the highest chemical stability and La-doping provides the highest proton conductivity in BaZrO3. We use density functional theory (DFT) calculations to examine two other host materials, BaHfO3 and BaSnO3, using these two dopants, Ga and La. We find that doped BaHfO3 is promising to study further in co-doping case, because Ga-doped BaHfO3 demonstrates the high stability and La-doped BaHfO3 shows the high proton conductivity compared to doped BaSnO3 and doped BaZrO3.

We also recommend Trading Suppliers and Manufacturers of BARIUM STANNATE (cas 12009-18-6). Pls Click Website Link as below: cas 12009-18-6 suppliers

Prev:Study of the influence of nickel ions substitutes in BARIUM STANNATE (cas 12009-18-6)s used as humidity resistive sensors
Next:Investigation about the reason of limited grain growth of Y-doped Barium zirconate (cas 12009-21-1))