Ab initio study of La-doped BaSnO3 proton conductor

The hydration properties of Lanthanum-doped barium stannate have been studied using density functional calculations. The interaction energy between elementary defects (proton-dopant and oxygen vacancy-dopant) have been calculated in charged states corresponding to p-type conditions. Surprisingly, the most attractive energies are not found for first-neighbor relative positions. The geometric distortions and the electronic densities of state in the different configurations involved are presented. With these data, two simple models are used to estimate the energy of the hydration reaction.