Abstract
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.
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