Transition Metal−N/Graphene for advanced Lithium–Sulfur Batteries: A first principles study

Abstract

Developing highly efficient anchoring materials with strong adsorption to lithium polysulfides to suppress ‘shuttling effect’ is crucial to address the short cycling life issue of lithium sulfur batteries. Herein, we systematically investigated transition metal, nitrogen co-doped graphene as host materials for sulfur cathode via first-principles study. The computation results reveal that TM2–Nsingle bondC materials have higher adsorption energy to lithium polysulfides than TM–Nsingle bondC materials. Fe2–Nsingle bondC is one of the most promising anchoring materials, where robust Fe–S and N–Li bonds ensure the stable adsorption of all LiPSs.