Publication date: 10th April 2024
Barium zirconate demonstrates significant potential as a solid electrolyte in ceramic fuel cells due to its elevated protonic conductivity after doping with trivalent oxides like yttria and subsequent hydration. In the partially hydrated material transport of both protons and oxygen ions is possible. The underlying transport mechanisms include single ion jumps of protons and oxygen ions but also the concerted migration of both ions in a OH-vehicle jump. Furthermore, the individual migration steps which constitute the overall conductivity are affected by the local environment of the transition and the defect-defect interactions.
In this study we present the investigation of proton and oxygen ion conductivity in yttrium doped barium zirconate from first principles employing density functional theory, Metropolis Monte Carlo and Kinetic Monte Carlo simulations. Fundamental defect interactions and migration barriers are described on the atomic scale by density functional theory. The thermodynamic properties, in particular the relation between water vapor pressure and hydration degree, are simulated by Metropolis Monte Carlo methods. Finally, the partial conductivities are obtained using Kinetic Monte Carlo simulations. We demonstrate the influence of the defect interactions on the hydration and conductivity of the material and specifically include cooperative migration mechanisms beyond single ion hopping.
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