Abstract

Nanopowders of BaHfO₃ and BaZrO₃, are synthesized by the cocrystallization of nitric acid salts. Ceramic materials based on them with a crystalline cubic structure of the perovskite type, grain size 70–75 nm, and open porosity 8–10% are obtained. The mechanisms of proton electrical conductivity and the pathways of hydrogen migration in ceramic materials of the BaHfO₃ and BaZrO₃ composition are studied using the theoretical calculations: computer modeling by the method of the electron density functional and the sum of the valence forces. The energy parameters characterizing the behavior of hydrogen in these materials are determined. It is revealed that proton conduction occurs in two stages: rotation around the oxygen ion and intraoctahedral proton transfer between neighboring oxygen ions. The studies carried out show that the use of the obtained ceramic materials is promising as proton-conducting solid electrolytes in hydrogen power engineering.

中文翻译：

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基于铪酸盐和锆酸钡的质子传导固体电解质的计算机模拟合成与研究

摘要

BaHfO ₃和BaZrO ₃纳米粉末是通过硝酸盐的共结晶合成的。获得了基于它们的具有钙钛矿型晶体立方结构、晶粒尺寸 70-75 nm 和 8-10% 开孔率的陶瓷材料。BaHfO ₃和BaZrO ₃陶瓷材料的质子导电机制和氢迁移途径使用理论计算来研究组成：通过电子密度泛函和价力总和的方法进行计算机建模。确定表征这些材料中氢行为的能量参数。结果表明，质子传导发生在两个阶段：围绕氧离子的旋转和相邻氧离子之间的八面体内质子转移。所进行的研究表明，所获得的陶瓷材料在氢动力工程中用作质子传导固体电解质是有前途的。