Data-driven discovery of electrode materials for protonic ceramic cells†

Abstract

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 data-driven decomposition analysis to predict the key properties important for applications of 4455 distinct perovskite oxides, including their thermodynamic stability and decomposition tendencies. Our analysis results in a small number of highly promising candidates. Among them, PrBaCo_1.9Hf_0.1O_5+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 an 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.