Investigation of the properties of layered perovskite materials with varying constituent elements as SOFC cathodes

Layered perovskite materials are gaining attention as electrode materials for intermediate-temperature solid oxide fuel cells (IT-SOFCs). This study explores the incorporation of various elements into the lanthanide, alkaline earth, and transition metal sites within the layered perovskite crystal structure to create diverse compositions. Structural stability and O-ion conduction performance were evaluated through simulations employing a deep learning-assisted approach. Results indicate that at the simulation temperature of 1000 K, the Sm-Sr-Co composition displays structural instability, while the La-Sr-Fe and Sm/Gd-Ba-Fe compositions exhibit decreased O-ion conductivity attributed to phase transitions, rendering them unsuitable for SOFC cathodes. Conversely, the Pr-Ba-Co and La-Sr-Co compositions demonstrate structural stability along with the highest O-ion conductivity, suggesting further exploration of these materials. Additionally, compositions such as Sm/Gd-Ba-Co, Gd-Sr-Co, La-Ba-Fe, and Sm-Sr-Fe, which exhibit structural stability and reasonable O-ion conductivity, may also merit consideration as potential candidates.