Data-driven Discovery of Electrode Materials for Protonic Ceramic Cells

Protonic Ceramic Electrochemical Cells (PCECs) offer an efficient solution for the closed-loop conversion between chemical and electrical energy, supporting zero-emission objectives. The varying and high-humidity conditions on the oxygen electrode side necessitate the development of novel materials with superior electro-catalytic activity and durability. In this study, we circumvent conventional trial-and-error approaches by utilizing high-throughput calculations and a novel data-driven decomposition analysis to predict the key properties important for applications of 4,455 distinct perovskite oxides, including thermodynamic stability and decomposition tendencies. Our analysis results in a small number of highly promising candidates. Among them, PrBaCo1.9Hf0.1O5+δ demonstrates exceptional performance in PCECs, achieving peak power densities of 1.49 W cm-2 at 600 °C and 0.6 W cm-2 at 450 °C in fuel cell mode and extraordinary current density (2.78 A cm-2) at an applied voltage of 1.3 V at 600 °C in electrolysis mode, while maintaining outstanding durability over 500 hours of operation. This study highlights the pivotal role of data-driven high-throughput calculations in accelerating the discovery of novel materials for various clean energy technologies.