Lack of fundamental understanding of the oxygen reduction reaction (ORR) hampers the development of effective metal oxide catalysts and advance low-temperature solid oxide fuel cells (LT-SOFCs). In this study, we report Ba_0.5Sr_0.5Fe_1–xSb_xO_3–δ (BSFSb, x = 0, 0.05, and 0.1) cathodes designed from both theoretical and experimental aspects to study a good relationship between a material property and enhanced ORR activity. The BSFSb cathode exhibits a very low area-specific resistance (ASR) of 0.20 Ω cm² and excellent power output of 738 mW cm⁻² using the Sm_0.2Ce_0.8O₂ (SDC) electrolyte at 550 °C. The Sb ions doping significantly enhances electrical conductivity and reduces its ORR activation energy. First-principles calculations screen the potential of designed perovskite by showing very low vacancy formation energy and shift in O-p and Fe3-d band centers near to fermi level by replacing Fe with Sb ions. Correspondingly, wide range coverage of distributed orbitals at the fermi level in BSFSb cathode promotes charge transfer with lower energy barrier. These results demonstrate that this design can impact the development of highly functional ORR electrocatalysts for LT-SOFCs and other electrocatalyst applications.

缺乏对氧还原反应（ORR）的基本了解阻碍了有效金属氧化物催化剂的开发，并阻碍了低温固体氧化物燃料电池（LT-SOFC）的发展。在这项研究中，我们报告了从理论和实验两个方面设计的Ba _0.5 Sr _0.5 Fe _1–x Sb _x O _3–δ（BSFSb，x = 0、0.05和0.1）阴极，以研究材料性能与材料之间的良好关系。增强的ORR活性。所述BSFSb阴极表现出0.20Ωcm的非常低的区域，比电阻（ASR）²和738毫瓦厘米优良的功率输出^-2使用Sm _0.2 Ce的_0.8 Ò ₂（SDC）电解液，温度为550°C。掺杂Sb离子可显着增强电导率并降低其ORR活化能。第一性原理计算通过显示极低的空位形成能和通过用Sb离子取代Fe，使Op和Fe3-d能带中心向费米能级附近移动来筛选设计钙钛矿的潜力。相应地，BSFSb阴极中费米能级分布轨道的广泛覆盖促进了具有较低能垒的电荷转移。这些结果表明，该设计可能会影响用于LT-SOFC和其他电催化剂应用的高功能ORR电催化剂的开发。