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

Abstract

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.