Abstract
We apply the state-of-the-art many-body dispersion (MBD) method to study the anchoring behavior in lithium-sulfur (Li–S) batteries, which is closely related to the notorious “shuttle effect”. Based on the experimental results of metal sulfides (FeS and SnS2), we find that the MBD method gives a more accurate prediction of anchoring mechanism compared with other van der Waals (vdW) inclusive methods. We systematically investigate the anchoring mechanism of two prototypal anchoring materials—Ti2CF2 and doped-graphene systems. The many-body effect is found to play an important role on the reduction of anchoring behaviors, especially when the systems have large polarization and the vdW interactions predominate the anchoring behavior. Our work deepens the fundamental understanding of the anchoring mechanism, and provides a more accurate criterion for screening anchoring materials for suppressing the shuttle effect.
Highlights
Lithium-sulfur batteries (Li–S) fulfill the urgent demands on the storage and transport of renewable energy, owing to their overwhelming theoretical energy density and relatively low cost.[1,2,3,4,5,6,7] one of the fatal issues that restricts the commercialization of Li–S batteries is the notorious “shuttle effect”, which stems from the dissolution and the endless transport/shuttle of lithium polysulfides (LiPSs) between cathode and anode during the redox process
We find that Ti2CF2 systems has large polarization (22.2–41.3 bohr3) and adsorption of LiPSs is dominated by the van der Waals (vdW) interactions, which generates stronger manybody effect
We find the many-body dispersion interaction has a substantial impact on anchoring mechanism through binding energies of adsorption systems, especially for Ti2CF2 with strong polarization
Summary
Lithium-sulfur batteries (Li–S) fulfill the urgent demands on the storage and transport of renewable energy, owing to their overwhelming theoretical energy density and relatively low cost.[1,2,3,4,5,6,7] one of the fatal issues that restricts the commercialization of Li–S batteries is the notorious “shuttle effect”, which stems from the dissolution and the endless transport/shuttle of lithium polysulfides (LiPSs) between cathode and anode during the redox process. Because of their prominent advantages, such as metallic conductivity, a plastic layer structure, and the hydrophilic nature of its functionalized surface,[21] MXenes have been intensively investigated as anchoring materials in Li–S batteris.[22,23,24]
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