Application of Proton Diffusion Analysis in Perovskite-Type Oxides

In perovskite-type oxides, a model of proton conduction is proposed to apply to efficient fuel cells. Basing on the quantum mechanical calculation, H+ diffusivity on and between temporally made O-H-O bond and the optimum path are predicted in acceptor-doped SrTiO₃, SrZrO₃ and CaZrO₃. At low temperatures, numerical results suggest the possibility of proton tunnneling process different from the proton jumping process at high temperatures. Furthermore, it is discussed that by changing the network of O-octahedron from corner-linked to edge-sharing type, the proton conduction becomes impossible, whereas no-quantum Li⁺ diffusion possible.