Abstract
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.
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