Perovskite-type proton conducting materials is widely used as solid state electrolyte in Solid Oxide Fuel Cells (SOFCs), due to its excellent mechanical and thermodynamic stability and considerable proton conductivity. Developing novel materials via atomistic level simulation techniques is cost-effective and highly-efficient. In this abstract, we demonstrated the thermodynamic and kinetic database constructed for A and B-site doped BaHfO₃, i.e. a novel proton-conducting perovskite system. We took advantage of ab-initio density functional theory calculations, transition state and diffusion theory, along with statistical thermodynamics. We successfully computed the key physical quantities relevant in hydration, proton conduction, and degradation process. The data obtained was analyzed through a data-science approach, by correlating computed quantities with intrinsic dopant properties, e.g. ionic radius, electro-negativity, etc. In the end, quantitative descriptors within fitting equations can be established for predicting unexplored dopants.

This set of methods, including data-analytics, can be viewed as a standard way in constructing thermodynamic and kinetic database for other solid state ionic materials.