Elucidating Interfacial Phenomena between Solid-State Electrolytes and the Sulfur-Cathode of Lithium–Sulfur Batteries

Camacho-Forero, Luis E.; Balbuena, Perla B.

doi:10.1021/acs.chemmater.9b03880

Title: Elucidating Interfacial Phenomena between Solid-State Electrolytes and the Sulfur-Cathode of Lithium–Sulfur Batteries

Journal Article · 05 December 2019 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.9b03880 · OSTI ID:1838940

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Texas A & M Univ., College Station, TX (United States); Texas A&M University
Texas A & M Univ., College Station, TX (United States)

Sulfide solid-state electrolytes are promising materials to be used in Li–S batteries because they have the potential to mitigate some of the challenges currently faced by this technology such as the dissolution of polysulfide species and the flammability of conventional organic-based electrolytes. Nevertheless, the electrode/electrolyte interfaces are not well-understood yet. In this study, we use density functional theory and ab initio molecular dynamics simulations to investigate the formation of the cathode–electrolyte interface at two limiting states of charge: S₈ and Li₂S. β-Li₃PS₄ and two lithium halide-doped sulfides (Li₆PS₅Cl and Li₇P₂S8I) were selected because of their Li-ion superionic conductivity and compatibility with sulfur electrodes. The work of adhesion and interfacial energy of the interfaces were calculated as descriptors of the interfacial properties, and then the mechanisms of the interfacial reactions taking place were characterized. Lastly, a charge transfer analysis is presented, suggesting that, overall, the S₈ electrode will oxidize the electrolyte, whereas the fully discharged Li₂S cathode will reduce it at different extents depending on the reactivity of the exposed facet.

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Research Organization:: Texas A & M Univ., College Station, TX (United States). Texas A & M Engineering Experiment Station

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office

Grant/Contract Number:: AC02-05CH11231; EE0008210

OSTI ID:: 1838940

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 1 Vol. 32; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Elucidating Interfacial Phenomena between Solid-State Electrolytes and the Sulfur-Cathode of Lithium–Sulfur Batteries

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