Synthesis and Research Using Computer Simulation of Proton-Conducting Solid Electrolytes Based on Hafnate and Barium Zirconate.

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. [ABSTRACT FROM AUTHOR]