Design principle and assessing the correlations in Sb-doped Ba0.5Sr0.5FeO3–δ perovskite oxide for enhanced oxygen reduction catalytic performance

Lack of fundamental understanding the oxygen reduction reaction (ORR) hampers development effective metal oxide catalysts and advance low-temperature solid fuel cells (LT-SOFCs). In this study, we report Ba0.5Sr0.5Fe1–xSbxO3–δ (BSFSb, x = 0, 0.05, 0.1) cathodes designed from both theoretical experimental aspects to study a good relationship between material property enhanced ORR activity. The BSFSb cathode exhibits very low area-specific resistance (ASR) 0.20 Ω cm2 excellent power output 738 mW cm−2 using Sm0.2Ce0.8O2 (SDC) electrolyte at 550 °C. Sb ions doping significantly enhances electrical conductivity reduces its activation energy. First-principles calculations screen potential perovskite by showing vacancy formation energy shift in O-p Fe3-d band centers near fermi level replacing Fe with ions. Correspondingly, wide range coverage distributed orbitals promotes charge transfer lower barrier. These results demonstrate that design can impact highly functional electrocatalysts for LT-SOFCs other electrocatalyst applications.