Density functional theory calculations for cathode materials of proton-conducting solid oxide fuel cells: A mini-review

Density functional theory (DFT) calculations have been widely used to investigate insights for electrochemical materials, but its application in proton-conducting solid oxide fuel cells has just started a few years ago. Despite the limited time, the DFT calculation is regarded as a powerful tool to anticipate the properties of the proton-conducting oxides with success, bring insights into the material design that promotes the electrochemical performance of the cells. Furthermore, the DFT calculation provides a solution to reveal the potential proton conduction in the cathode materials for proton-conducting solid oxide fuel cells that is difficult to achieve by experimental approaches. However, some limitation for the current DFT application has also been observed. This mini-review briefly documents the application of DFT calculations for the cathodes of proton-conducting solid oxide fuel cells, focusing on the exploration of new cathode materials with high electrochemical performance. Both success stories and the current limitations have been presented, aiming to arouse the attention of the community for this interesting method