氢在质子导体掺钆铈酸钡中的扩散
Hydrogen diffusion in the proton conductor Gd-doped barium cerate
摘要：
采用密度泛函理论计算了质子陶瓷燃料电池电解质候选化合物Gd掺杂BaCeO3中质子缺陷的能量分布和扩散势垒.简化的弦方法已被用来准确地确定这些网站之间的最小能量路径，这可能意味着要么质子重定向，内八面体或八面体间的跳跃机制。与简单的立方钙钛矿如锡酸钡或锆酸钡相比，在这种高度扭曲的正交钙钛矿中发现了非常不同的能垒值（从0.02 eV到0.58 eV），并且没有特定的过程出现明显的速率限制。一些八面体间的跳跃（如果可能的话）被发现是更有利的比内八面体的，而重定向表现出广泛的能量障碍。
英文摘要：
The energy landscape and diffusion barriers of protonic defects in Gd-doped BaCeO3, a compound candidate as electrolyte for protonic ceramic fuel cells, have been investigated by density functional theory calculations, starting from a previously computed energy landscape consisting of 16 kinds of stable sites (8 close to dopants and 8 far from them). The simplified string method has been used to determine accurately the Minimum Energy Paths between those sites, that might imply either proton reorientations, intra-octahedral or inter-octahedral hopping mechanisms. At contrast with simple cubic perovskites such as barium stannate or barium zirconate, very different values for energy barriers (from 0.02 eV to 0.58 eV) are found in this highly distorted orthorhombic perovskite, and no specific process appears to be clearly rate-limiting. Some inter-octahedral hoppings (when possible) are found to be more favourable than the intra-octahedral ones, while reorientations exhibit a wide range of energy barriers.
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