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Quantum chemical computations help screen better cathode materials for high Li–S batteries

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Energy storage systems with high energy density are essential to fulfilling the ever-increasing demands of electronic devices, electric vehicles, and smart grids for intermittent solar or wind power. The Lithium-sulfur (Li-S) battery is a promising candidate for next-generation energy storage, with an extremely high theoretical energy density that is five to seven times higher than that of conventional LIBs.

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