First-principles study of interfacial effects toward oxygen reduction reaction of palladium/La1-xSrxCo1-yFeyO3-δ cathodes in solid oxide fuel cells

Abstract Effects of interface formed by PdO/Pd and La1-xSrxCo1-yFeyO3-δ (LSCF) cathodes were investigated by first-principle method. Results show that the interface of Pd/PdO and LSCF cathodes can greatly improve the oxygen adsorption ability of LSCF surface compared to the pure LSCF surface, especially on the interfaces formed by Pd atom or cluster and LSCF surface. The minimum barriers of oxygen dissociation on the interface between Pd/PdO cluster and LSCF surface are lower than those on single Pd or PdO, indicating that the formed interfaces of cluster and LSCF cathode are more effective for oxygen reduction reaction, and even better than that on the surface vacancy of LSCF surface (0.46 eV), which means that the formed interface between Pd/PdO and LSCF cathode promote the oxygen reduction activity greatly of LSCF cathodes.