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Article

Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals

1
Theoretical Group of Chemistry, Chemistry Department, Torino University, 10124 Torino, Italy
2
Centro Ricerche Fiat S.C.p.A., Strada Torino 50, 10043 Orbassano, Italy
*
Authors to whom correspondence should be addressed.
Academic Editor: Xiang-Hua Zhang
Nanomaterials 2022, 12(16), 2795; https://doi.org/10.3390/nano12162795
Received: 14 July 2022 / Revised: 9 August 2022 / Accepted: 13 August 2022 / Published: 15 August 2022
(This article belongs to the Special Issue Sulfur Based Materials for Secondary Batteries)
The all-solid-state lithium-ion battery is a new class of batteries being developed following today’s demand for renewable energy storage, especially for electric cars. The key component of such batteries is the solid-state electrolyte, a technology that promises increased safety and energy density with respect to the traditional liquid electrolytes. In this view, β-Li3PS4 is emerging as a good solid-state electrolyte candidate due to its stability and ionic conductivity. Despite the number of recent studies on this material, there is still much to understand about its atomic structure, and in particular its surface, a topic that becomes of key relevance for ionic diffusion and chemical stability in grain borders and contact with the other device components. In this study, we performed a density functional study of the structural and electronic properties of β-Li3PS4 surfaces. Starting from the bulk, we first verified that the thermodynamically stable structure featured slight distortion to the structure. Then, the surfaces were cut along different crystallographic planes and compared with each other. The (100) surface is confirmed as the most stable at T = 298 K, closely followed by (011), (010), and (210). Finally, from the computed surface energies, the Wulff nanocrystals were obtained and it was verified that the growth along the (100) and (011) directions reasonably reproduces the shape of the experimentally observed nanocrystal. With this study, we demonstrate that there are other surfaces besides (100) that are stable and can form interfaces with other components of the battery as well as facilitate the Li-migration according to their porous structures. View Full-Text
Keywords: solid-state electrolyte; lithium batteries; DFT; Li3PS4; Wulff nanocrystals solid-state electrolyte; lithium batteries; DFT; Li3PS4; Wulff nanocrystals
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MDPI and ACS Style

Marana, N.L.; Sgroi, M.F.; Maschio, L.; Ferrari, A.M.; D’Amore, M.; Casassa, S. Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals. Nanomaterials 2022, 12, 2795. https://doi.org/10.3390/nano12162795

AMA Style

Marana NL, Sgroi MF, Maschio L, Ferrari AM, D’Amore M, Casassa S. Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals. Nanomaterials. 2022; 12(16):2795. https://doi.org/10.3390/nano12162795

Chicago/Turabian Style

Marana, Naiara Leticia, Mauro Francesco Sgroi, Lorenzo Maschio, Anna Maria Ferrari, Maddalena D’Amore, and Silvia Casassa. 2022. "Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals" Nanomaterials 12, no. 16: 2795. https://doi.org/10.3390/nano12162795

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