In this presentation we will report recent results of computational design of carbon-based materials for catalyzing redox reactions in lithium sulfur batteries. We show that graphene with various dopants (oxygen, nitrogen, and metal) can help stabilize the lithium polysulfides through enhanced adsorption, addressing the critical issue of polysulfide dissolution and shuttling. In addition, incorporation of well-dispersed metal atoms in the carbon materials can catalyze the Li-S bond cleavage, which improves the charging/discharging kinetics in the lithium sulfur batteries. Moreover, we show a descriptor can be used to rationally design such metal-incorporated carbon materials in the cathode.

Carbon-based materials with well-defined active sites for driving redox chemistry in lithium sulfur batteries

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