Rational design of Fe/Co-based diatomic catalysts for Li–S batteries by first-principles calculations

Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li–S batteries. Our results demonstrate that FeCoN₈@Gra not only possesses moderate adsorption energies towards Li₂S_n species, but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode. Moreover, the metallic property of the diatomic catalysts can be well maintained after Li₂S_n adsorption, which could help the sulfur cathode to maintain high conductivity during the whole charge–discharge process. Given these exceptional properties, it is expected that FeCoN₈@Gra could be a promising diatomic catalyst for Li–S batteries and afford insights for further development of advanced Li–S batteries.