Application of Proton Diffusion Analysis in Perovskite-Type Oxides

E. Matsushita, H. Senki
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Abstract

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.
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质子扩散分析在钙钛矿型氧化物中的应用
在钙钛矿型氧化物中,提出了一种适用于高效燃料电池的质子传导模型。基于量子力学计算,预测了受体掺杂的SrTiO3、SrZrO3和CaZrO3中临时形成的O-H-O键上和键间的H+扩散率和最佳路径。在低温下,数值结果表明质子隧穿过程可能不同于高温下的质子跃迁过程。进一步讨论了通过将o-八面体的网络由角连接变为共享边类型,质子传导变得不可能,而非量子Li+扩散成为可能。
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