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.