Computational simulation, based on Density Functional Theory (DFT), was carried out to develop a more powerful cathode material, La0.35Bi0.15Sr0.5FeO3-δ (LBSF), based on a first-generation cathode material, La0.5Sr0.5FeO3-δ (LSF) for use in proton-conducting solid oxide fuel cells (H-SOFCs). The calculation results show that the Bi substitution causes an oxygen p band center shift, which accelerates the oxygen reduction reaction (ORR). To prove this prediction, LBSF and LSF was synthesized successfully, and each surface was also characterized...
