Au modified single vacancy graphene as anchoring material for lithium–sulfur batteries

Highlights: • Metals embedded graphene as host materials can bind with LiPSs strongly and effectively reduce shuttle effect. • The LiPSs adsorbed on Au embedded graphene are intact, with binding energy of 3 eV. • Au embedded graphene is metallic before and after the LiPSs adsorbed. Interactions between transition metals (Cr, Mn, Fe, Co, Pt and Au) modified single vacancy graphene and lithium polysulfides have been studied based on the first-principle calculations. By studying the binding energies, adsorption structures, charge transfer and electronic properties, we find that these anchoring systems bind strongly with the lithium polysulfides and hence able to effectively reduce the shuttle effect. Especially the Au modified single vacancy graphene, with the strongest binding energy while retains the highly soluble lithium polysulfides intact, keeping the metallic state during the whole charge process, could be promising for applications in lithium-sulfur batteries.