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- W2982041495 abstract "Reversible lithium-sulfur batteries (LSBs) are considered one of the most promising next-generation energy storage systems. However, the shuttling effect of lithium polysulfide significantly weakens the electrochemical properties and the cycle life, hindering its practical application. Organo-sulfides are unique materials with low cost, profuse content and high capacity. Here, via quantum chemical calculations, we introduce a class of diphenyl polysulfides, PhS n Ph (2 ≤ n ≤ 15), which are all structurally stable, confirmed by calculation of their Gibbs free energies. The theoretical specific energy of PhS15Ph is high, up to 2632 W h kg-1, exceeding that of S8. By calculating the bond dissociation energy of S-S in PhS n Ph molecules, we analyze the breaking processes of the S-S bonds in each step of lithiation. The microscopic mechanism of the fast reaction kinetics of PhS n Ph cathodes is explored. It is phenyl that prevents the formation of soluble long-chain polysulfide molecules (Li2S4, Li2S6, Li2S8) in the lithiation process, efficiently weakening the shuttle effect." @default.
- W2982041495 created "2019-11-01" @default.
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- W2982041495 date "2019-01-01" @default.
- W2982041495 modified "2023-10-02" @default.
- W2982041495 title "Diphenyl polysulfides: cathodes with excellent lithiation performance and high specific energy for LSBs" @default.
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- W2982041495 doi "https://doi.org/10.1039/c9ra06402h" @default.
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