In this multimodal characterization of protective barriers, surface chemistry between metal oxides and polysulfide species will be explored through slab simulations using plane augmented wave DFT. Sustainable development requires advances in storage devices. With its nearly tenfold energy storage compared to other cathodes, the incorporation of the sulfur electrode in storage devices may be an economically and ecofriendly alternative. The dissolution of large sulfide species in the aprotic electrolyte, however, causes the so called shuttle effect, which limits the electrode’s utility. Polysulfide species have shown an affinity for metal oxides; thus, mesoporous nanoparticles may serve as a protective barrier. Only by employing a combined approach can one understand the interfacial processes occurring in lithium –sulfur batteries. Techniques such as multinuclear NMR, variable temperature ESR and sulfur K-edge XAS have assisted in understanding the dissolution of lithium polysulfide in the electrolyte. Electronic structure methods are a key component to understanding the structure-function relationship in multimodal approaches. The slab simulations presented here will focus on binding energies and NMR parameters of lithium polysulfide species (Li2Sn) on each metal oxide surface.

Multimodal approaches to understanding protective barriers in lithium-sulfur batteries

254th National Meeting (2017)

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