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Journal articles on the topic 'Li3PS4'

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Published: 25 May 2024

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1

Takada, Kazunori, Minoru Osada, Narumi Ohta, Taro Inada, Akihisa Kajiyama, Hideki Sasaki, Shigeo Kondo, Mamoru Watanabe, and Takayoshi Sasaki. "Lithium ion conductive oxysulfide, Li3PO4–Li3PS4." Solid State Ionics 176, no. 31-34 (October 2005): 2355–59. http://dx.doi.org/10.1016/j.ssi.2005.03.023.

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2

Zhang, Nan, Lie Wang, Qingyu Diao, Kongying Zhu, Huan Li, Chuanwei Li, Xingjiang Liu, and Qiang Xu. "Mechanistic Insight into La2O3 Dopants with High Chemical Stability on Li3PS4 Sulfide Electrolyte for Lithium Metal Batteries." Journal of The Electrochemical Society 169, no. 2 (February 1, 2022): 020544. http://dx.doi.org/10.1149/1945-7111/ac51fb.

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Unlike the unstable liquid-state organic electrolyte at high temperatures, the solid-state electrolytes with high safety have attracted a broad prospect for the development of all-solid-state lithium metal battery (ASSLMB). Among the solid electrolytes, the sulfide-based electrolyte with low grain boundary resistances is one of the most practical choices due to its high lithium-ionic conductivity. The introduction of non-conducting oxide fillers into sulfide matrix is an effective way to increase their ionic conductivities and interfacial stabilities with the electrodes of battery simultaneously. Unfortunately, the acting mechanism of non-conducting oxide dopants with high chemical stability on the sulfide electrolyte has not been elucidated clearly. In this work, the rare-earth oxide La2O3 with high chemical stability was selected as a doping component of Li3PS4 sulfide electrolyte for the first time. The experimental results show that a certain amount of La2O3 can not only increase the ionic conductivity of Li3PS4 electrolyte, but also enhance their interfacial stability with the electrodes effectively. The XPS analytical results reveal the enhanced stability of Li3PS4 electrolyte with La2O3 doping due to the formation of SEI film on the lithium anode. Both the static and dynamic simulations illustrate that La2O3 particles inside the Li3PS4 electrolyte could facilitate the migration of Li+ ion by way of the “space-charge effect.”
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3

Mirmira, Priyadarshini, Jin Zheng, Peiyuan Ma, and Chibueze V. Amanchukwu. "Importance of multimodal characterization and influence of residual Li2S impurity in amorphous Li3PS4 inorganic electrolytes." Journal of Materials Chemistry A 9, no. 35 (2021): 19637–48. http://dx.doi.org/10.1039/d1ta02754a.

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4

Otoyama, Misae, Kentaro Kuratani, and Hironori Kobayashi. "Mechanochemical synthesis of air-stable hexagonal Li4SnS4-based solid electrolytes containing LiI and Li3PS4." RSC Advances 11, no. 61 (2021): 38880–88. http://dx.doi.org/10.1039/d1ra06466e.

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5

Phuc, Nguyen H. H., Takaki Maeda, Tokoharu Yamamoto, Hiroyuki Muto, and Atsunori Matsuda. "Preparation of Li3PS4–Li3PO4 Solid Electrolytes by Liquid-Phase Shaking for All-Solid-State Batteries." Electronic Materials 2, no. 1 (March 12, 2021): 39–48. http://dx.doi.org/10.3390/electronicmat2010004.

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A solid solution of a 100Li3PS4·xLi3PO4 solid electrolyte was easily prepared by liquid-phase synthesis. Instead of the conventional solid-state synthesis methods, ethyl propionate was used as the reaction medium. The initial stage of the reaction among Li2S, P2S5 and Li3PO4 was proved by ultraviolet-visible spectroscopy. The powder X-ray diffraction (XRD) results showed that the solid solution was formed up to x = 6. At x = 20, XRD peaks of Li3PO4 were detected in the prepared sample after heat treatment at 170 °C. However, the samples obtained at room temperature showed no evidence of Li3PO4 remaining for x = 20. Solid phosphorus-31 magic angle spinning nuclear magnetic resonance spectroscopy results proved the formation of a POS33− unit in the sample with x = 6. Improvements of ionic conductivity at room temperature and activation energy were obtained with the formation of the solid solution. The sample with x = 6 exhibited a better stability against Li metal than that with x = 0. The all-solid-state half-cell employing the sample with x = 6 at the positive electrode exhibited a better charge–discharge capacity than that employing the sample with x = 0.
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6

Yamamoto, Kentaro, Xiaoyu Liu, Jaehee Park, Toshiki Watanabe, Tsuyoshi Takami, Atsushi Sakuda, Akitoshi Hayashi, Masahiro Tastumisago, and Yoshiharu Uchimoto. "Lithium Dendrite Formation inside Li3PS4 Solid Electrolyte Observed Via Multimodal/Multiscale Operando X-Ray Computed Tomography." ECS Meeting Abstracts MA2023-02, no. 4 (December 22, 2023): 739. http://dx.doi.org/10.1149/ma2023-024739mtgabs.

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Sulfide-based all-solid-state batteries using a lithium metal anode are expected to be next-generation batteries due to their extremely high energy density. In order to use the lithium metal as the anode, suppressing dendrite of lithium metal during charge/discharge processes is essentially important. It has been reported that lithium dendrite formation occurs not from the lithium/sulfide solid electrolyte interface, but in the sulfide solid electrolyte, isolated from the interface1, 2. The formation of lithium dendrite within the sulfide solid electrolyte is caused by electron conduction in the sulfide solid electrolyte and at the sulfide solid electrolyte/void interface3. However, fundamental information on the mechanism of lithium dendrite formation in a sulfide solid electrolyte caused by its electron conduction is lacking. In this study, the three-dimensional morphological changes of the lithium dendrite in Li3PS4, which is a typical sulfide solid electrolyte, were observed directly using multimodal/multiscale operando computed tomography (CT) under an applied pressure. Li/Li3PS4/Li cells were constructed in a diameter of 10 mm and 1 mm for the critical current density measurements and X-ray CT measurements by using SPring-8 BL20XU respectively. X-ray CT images for behavior change with the electrochemical operation were collected in micro and nano scales at 25 °C every 30 mins. After a series of data processing steps, these images were converted to cross-sectional slices that were then stacked together to render a 3D reconstruction of the cell. The 3D imaging data coupled with precise species segmentation show that the lithium metal deposition start point is spatially separated from the lithium metal anode. The gradient in thickness of a lithium filament with repeated charging, widening the plating-susceptible region horizontally in the process and eventually led to cell failure. The lithium nucleation initiates along the pre-existing voids where local electronic conductivities are high during the plating. The deposition then widens from the nucleation across the electrolyte horizontally. Accompanied with streak fracture widening through the Li3PS4, does a Li/Li3PS4/Li cell finally short circuit. By combining the multimodal/multiscale operando X-ray computed tomography with X-ray absorption spectroscopy and electrochemical impedance spectroscopy measurements, we revealed that the electronic conduction of reductive decomposition products and the solid electrolyte/void interface cause the lithium deposition within the Li3PS4. These results suggests that the suppression of reductive decomposition and sulfide solid-state electrolytes with low electronic conductivity plays significant roles in suppressing the growth of lithium dendrites in the solid-state electrolyte layer. References: [1] Q. Tu, G. Ceder, et al., Matter. 4, 3248–3268 (2021). [2] F. Han, C. Wang, et al., Nat . Energy. 4, 187–196 (2019). [3] M. Sun, J. Lu, et al., ACS Energy Lett., 6, 451–458 (2021). Acknowledgements: This research was financially supported by the Japan Science and Technology Agency (JST), Advanced Low Carbon Technology Research and Development Program (ALCA), Specially Promoted Research for Innovative Next Generation (SPRING) Batteries Project (Grant Number: JPMJAL1301).
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7

Fan, Xiulin, Xiao Ji, Fudong Han, Jie Yue, Ji Chen, Long Chen, Tao Deng, Jianjun Jiang, and Chunsheng Wang. "Fluorinated solid electrolyte interphase enables highly reversible solid-state Li metal battery." Science Advances 4, no. 12 (December 2018): eaau9245. http://dx.doi.org/10.1126/sciadv.aau9245.

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Solid-state electrolytes (SSEs) are receiving great interest because their high mechanical strength and transference number could potentially suppress Li dendrites and their high electrochemical stability allows the use of high-voltage cathodes, which enhances the energy density and safety of batteries. However, the much lower critical current density and easier Li dendrite propagation in SSEs than in nonaqueous liquid electrolytes hindered their possible applications. Herein, we successfully suppressed Li dendrite growth in SSEs by in situ forming an LiF-rich solid electrolyte interphase (SEI) between the SSEs and the Li metal. The LiF-rich SEI successfully suppresses the penetration of Li dendrites into SSEs, while the low electronic conductivity and the intrinsic electrochemical stability of LiF block side reactions between the SSEs and Li. The LiF-rich SEI enhances the room temperature critical current density of Li3PS4to a record-high value of >2 mA cm−2. Moreover, the Li plating/stripping Coulombic efficiency was escalated from 88% of pristine Li3PS4to more than 98% for LiF-coated Li3PS4. In situ formation of electronic insulating LiF-rich SEI provides an effective way to prevent Li dendrites in the SSEs, constituting a substantial leap toward the practical applications of next-generation high-energy solid-state Li metal batteries.
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8

Liu, Zengcai, Wujun Fu, E. Andrew Payzant, Xiang Yu, Zili Wu, Nancy J. Dudney, Jim Kiggans, Kunlun Hong, Adam J. Rondinone, and Chengdu Liang. "Anomalous High Ionic Conductivity of Nanoporous β-Li3PS4." Journal of the American Chemical Society 135, no. 3 (January 14, 2013): 975–78. http://dx.doi.org/10.1021/ja3110895.

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9

Calpa, Marcela, Hiroshi Nakajima, Shigeo Mori, Yosuke Goto, Yoshikazu Mizuguchi, Chikako Moriyoshi, Yoshihiro Kuroiwa, Nataly Carolina Rosero-Navarro, Akira Miura, and Kiyoharu Tadanaga. "Formation Mechanism of β-Li3PS4 through Decomposition of Complexes." Inorganic Chemistry 60, no. 10 (April 29, 2021): 6964–70. http://dx.doi.org/10.1021/acs.inorgchem.1c00294.

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10

Tsukasaki, Hirofumi, Hideyuki Morimoto, and Shigeo Mori. "Thermal behavior and microstructure of the Li3PS4–ZnO composite electrolyte." Journal of Power Sources 436 (October 2019): 226865. http://dx.doi.org/10.1016/j.jpowsour.2019.226865.

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11

Baranowski, Lauryn L., Chelsea M. Heveran, Virginia L. Ferguson, and Conrad R. Stoldt. "Multi-Scale Mechanical Behavior of the Li3PS4 Solid-Phase Electrolyte." ACS Applied Materials & Interfaces 8, no. 43 (October 18, 2016): 29573–79. http://dx.doi.org/10.1021/acsami.6b06612.

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12

Phuc, Nguyen Huu Huy, Kei Morikawa, Mitsuhiro Totani, Hiroyuki Muto, and Atsunori Matsuda. "Chemical synthesis of Li3PS4 precursor suspension by liquid-phase shaking." Solid State Ionics 285 (February 2016): 2–5. http://dx.doi.org/10.1016/j.ssi.2015.11.019.

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13

Park, YongJun, Jaehee Park, Kentaro Yamamoto, Toshiyuki Matsunaga, Toshiki Watanabe, and Yoshiharu Uchimoto. "Investigating the Mechanisms of Li Dendrite Formation in Sulfide Solid Electrolytes for All-Solid-State Batteries." ECS Meeting Abstracts MA2023-02, no. 4 (December 22, 2023): 725. http://dx.doi.org/10.1149/ma2023-024725mtgabs.

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As the primary use of Li-ion batteries shifts from small electronic devices to electric vehicles, there is a need to increase the stability and energy density of Li-ion batteries. In order to achieve high energy density, use of lithium metal as an anode has being considered due to its high theoretical capacity (3860 mAh g-1) and low reduction potential (-3.04 V vs. SHE). However, the liquid electrolyte used in Li-ion batteries is not only dangerous due to the risk of fire in case of leakage, but also has the disadvantage of shortening the lifetime of the battery due to the generation of lithium dendrites during cycling when lithium metal is used as anode. To overcome these disadvantages, all-solid-state batteries using solid electrolytes have emerged, which are expected to improve safety and cycling stability even when using lithium metal anodes. Among the various types of solid electrolytes, sulfide solid electrolytes are widely used due to their high ionic conductivity and ductility, which allows easy formation of good interfaces, resulting in high performance all-solid-state batteries. To date, many attempts have been made to use lithium metal anodes with solid electrolytes, but dendrite growth has not been completely suppressed.1 Dendrite growth is affected by many interface-related factors, such as void ratio, grain size, elastic modulus, reductive decomposition products, and electrical conductivity of the electrolyte, which must be clarified before the use of lithium metal anodes can be realized.2 It is essential to observe and analyse the changes during electrochemical tests in order to reveal the formation of Li dendrites under the conditions in which actual real cells operate. We have attempted to elucidate the dynamic structural changes at the interface using multimodal/multiscale operando X-ray CT under an applied pressure, as well as the reactions taking place at the interface by observing the interface products using X-ray absorption spectroscopy. In this study, X-ray diffraction, X-ray absorption spectroscopy, time-resolved impedance measurements and multi scale operando X-ray CT are used to determine the electrochemical and chemical mechanisms of Li dendrite formation in different sulfide solid electrolytes. By investigating and comparing the particle size, porosity, doping effect of halides and reduction resistance of solid electrolytes used in lithium metal solid-state batteries, the mechanism of Li dendrite growth and how each factor affects dendrite growth are investigated. Here, we discuss Li3PS4, halogen-doped Li3PS4, and argyrodite-based Li6PS5Cl as typical sulfide-based solid electrolytes; Li3PS4 is known to have a low elastic modulus, and a simple cold press could be used to reduce the inter-particle voids. However, Li3PS4 has a very narrow potential difference, which resulted in unwanted oxidation and reduction byproducts during battery cycling. The high electronic conductivity of the reduction products at the interface also led to the formation of electronic pathways, resulting in the concentration of current in several locations and ultimately triggering the formation of Li dendrites. On the other hand, in argyrodite Li6PS5Cl, the formation of an interfacial phase with low electronic conductivity, which is mainly composed of lithium chloride at the interface, suppresses the reduction reaction and thus the formation of Li dendrites. In the presentation, the relationship between the lithium dendrite formation and the operating conditions such as temperature and pressure will also be presented. References [1] C. Wu et al., Nano Energy 2021, 87, 106081. [2] Q. Liu et al., The Chemical Record 2022, 22 (10), e202200116.
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14

Marana, Naiara Leticia, Mauro Francesco Sgroi, Lorenzo Maschio, Anna Maria Ferrari, Maddalena D’Amore, and Silvia Casassa. "Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals." Nanomaterials 12, no. 16 (August 15, 2022): 2795. http://dx.doi.org/10.3390/nano12162795.

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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.
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15

Hakari, Takashi, Motohiro Nagao, Akitoshi Hayashi, and Masahiro Tatsumisago. "All-solid-state lithium batteries with Li3PS4 glass as active material." Journal of Power Sources 293 (October 2015): 721–25. http://dx.doi.org/10.1016/j.jpowsour.2015.05.073.

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16

Phuc, Nguyen Huu Huy, Mitsuhiro Totani, Kei Morikawa, Hiroyuki Muto, and Atsunori Matsuda. "Preparation of Li3PS4 solid electrolyte using ethyl acetate as synthetic medium." Solid State Ionics 288 (May 2016): 240–43. http://dx.doi.org/10.1016/j.ssi.2015.11.032.

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17

Homma, Kenji, Masao Yonemura, Takeshi Kobayashi, Miki Nagao, Masaaki Hirayama, and Ryoji Kanno. "Crystal structure and phase transitions of the lithium ionic conductor Li3PS4." Solid State Ionics 182, no. 1 (February 3, 2011): 53–58. http://dx.doi.org/10.1016/j.ssi.2010.10.001.

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18

Yang, Jianjun, and John S. Tse. "First-principles molecular simulations of Li diffusion in solid electrolytes Li3PS4." Computational Materials Science 107 (September 2015): 134–38. http://dx.doi.org/10.1016/j.commatsci.2015.05.022.

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19

Homma, Kenji, Masao Yonemura, Miki Nagao, Masaaki Hirayama, and Ryoji Kanno. "Crystal Structure of High-Temperature Phase of Lithium Ionic Conductor, Li3PS4." Journal of the Physical Society of Japan 79, Suppl.A (January 2010): 90–93. http://dx.doi.org/10.1143/jpsjs.79sa.90.

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20

Seitzman, Natalie, Mowafak M. Al-Jassim, and Svitlana Pylypenko. "Probing Evolution of the Li/β-Li3PS4 Solid-State Electrolyte Interface." ECS Meeting Abstracts MA2020-02, no. 62 (November 23, 2020): 3188. http://dx.doi.org/10.1149/ma2020-02623188mtgabs.

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21

Maltsev, Alexey P., Ilya V. Chepkasov, Alexander G. Kvashnin, and Artem R. Oganov. "Ionic Conductivity of Lithium Phosphides." Crystals 13, no. 5 (May 2, 2023): 756. http://dx.doi.org/10.3390/cryst13050756.

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We comprehensively study the ionic conductivity in lithium phosphides, promising materials for energy storage applications, by using a combination of first-principles computations and machine learning interatomic potentials. Using the quasiharminic approximation, we calculated convex hulls of the Li-P system at various temperatures and the temperature-composition phase diagram was obtained, delineating the stability regions of each phase. The ionic conductivity of stable (Li3P, LiP, Li3P7, Li3P11, LiP7) and metastable (Li4P3, Li5P4, LiP5) compounds was studied as a function of temperature. In some compounds we found have high ionic conductivity at room temperatures (10−3–10−2 S cm−1). Structures with the lowest ionic conductivity are LiP, Li3P11, and LiP7, in which diffusion is negligible in the whole temperature range 300–500 K. In Li3P, Li3P7, and Li4P3, LiP, there is the 3D diffusion of Li atoms, while in Li5P4 the 2D mechanism prevails, and in LiP5 and LiP7 the 1D mechanism was observed. This study may provide insights for the development of Li-P materials in lithium ion and lithium metal battery applications.
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22

Zimmermanns, Ramon, Xianlin Luo, Michael Knapp, Anna-Lena Hansen, Sylvio Indris, and Helmut Ehrenberg. "Local-Structure Analysis of Li Oxy-Sulfide Glass-Ceramic Solid Electrolytes." ECS Meeting Abstracts MA2022-01, no. 2 (July 7, 2022): 178. http://dx.doi.org/10.1149/ma2022-012178mtgabs.

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In the global quest to tackle climate change and the promotion of sustainable energy sources, energy storage has become an important aspect and consequently has attracted great research attention. Solid state batteries promise increased energy density and safety in comparison to current commercial Li-ion batteries[1]. Fast ion conducting solid electrolyte materials are an essential part of solid-state batteries. The study of suitable materials and the understanding of the conduction mechanisms is therefore of high importance. Sulfide and thiophosphate glasses have been identified as promising candidates as fast ion conducting materials and great progress has been made since the first studies in 1980[2]. One drawback of these materials is their sensitivity against humidity and instability on exposure to air. Recently, it was demonstrated that the doping of thiophosphate glasses with oxygen has a positive effect on the ion conductivity[2]. Furthermore, an improvement of the chemical and physical stability of these doped glasses could be achieved. The combination of these two effects renders oxygen doping a promising strategy. However, very little is known so far about the local structure of the doped glasses and glass ceramics, yet this information is crucial to enable purposeful development and further improvement of these materials. Hence, we have studied the local structure of oxy-sulfide glasses as well as their structural evolution and crystallization behavior with increasing temperature. Additionally, the influence of the starting materials was evaluated by comparing materials from two different set of starting materials using the same synthesis route. Oxy-sulfide glasses of the composition Li3POxS4-x with 0 ≤ x ≤ 1.2 were synthesized by ball milling appropriate amounts of either Li2O, Li2S and P2S5, or Li3PS4 and Li3PO4. Temperature dependent x-ray powder diffraction and pair distribution function (PDF) analysis, supported by Raman spectroscopy and other characterization techniques, was then used to identify crystal phases and structural moieties. Subsequently, impedance measurements were carried out to be able to link microstructure to ionic conductivity. [1] Tan, D.H.S., Banerjee, A., Chen, Z. et al. From nanoscale interface characterization to sustainable energy storage using all-solid-state batteries. Nat. Nanotechnol. 15, 170–180 (2020). https://doi.org/10.1038/s41565-020-0657-x [2] Martin, S.W. Chapter 14: Glass and Glass-Ceramic Sulfide and Oxy-Sulfide Solid Electrolytes. Handbook of Solid State Batteries, pp. 433-501 (2015) https://doi.org/10.1142/9789814651905_0014 Figure 1
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23

Iikubo, S., K. Shimoyama, S. Kawano, M. Fujii, K. Yamamoto, M. Matsushita, T. Shinmei, Y. Higo, and H. Ohtani. "Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure." AIP Advances 8, no. 1 (January 2018): 015008. http://dx.doi.org/10.1063/1.5011401.

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24

Chen, Yan, Lu Cai, Zengcai Liu, Clarina R. dela Cruz, Chengdu Liang, and Ke An. "Correlation of anisotropy and directional conduction in β-Li3PS4 fast Li+ conductor." Applied Physics Letters 107, no. 1 (July 6, 2015): 013904. http://dx.doi.org/10.1063/1.4926725.

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25

Phuc, Nguyen Huu Huy, Eito Hirahara, Kei Morikawa, Hiroyuki Muto, and Atsunori Matsuda. "One-pot liquid phase synthesis of (100−x)Li3PS4–xLiI solid electrolytes." Journal of Power Sources 365 (October 2017): 7–11. http://dx.doi.org/10.1016/j.jpowsour.2017.08.065.

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Phuc, Nguyen H. H., Hiroyuki Muto, and Atsunori Matsuda. "Fast preparation of Li3PS4 solid electrolyte using methyl propionate as synthesis medium." Materials Today: Proceedings 16 (2019): 216–19. http://dx.doi.org/10.1016/j.matpr.2019.05.286.

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Kim, Ji-Su, Wo Dum Jung, Sungjun Choi, Ji-Won Son, Byung-Kook Kim, Jong-Ho Lee, and Hyoungchul Kim. "Thermally Induced S-Sublattice Transition of Li3PS4 for Fast Lithium-Ion Conduction." Journal of Physical Chemistry Letters 9, no. 18 (September 12, 2018): 5592–97. http://dx.doi.org/10.1021/acs.jpclett.8b01989.

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Okuno, Ryota, Mari Yamamoto, Atsutaka Kato, and Masanari Takahashi. "Microscopic observation of nanoporous Si-Li3PS4 interface in composite anodes with stable cyclability." Electrochemistry Communications 130 (September 2021): 107100. http://dx.doi.org/10.1016/j.elecom.2021.107100.

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Homma, K., T. Yamamoto, S. Watanabe, and T. Tanaka. "Enlarged Lithium-Ion Migration Pathway by Substitution of B3+ for P5+ in Li3PS4." ECS Transactions 50, no. 26 (April 1, 2013): 307–14. http://dx.doi.org/10.1149/05026.0307ecst.

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Stöffler, Heike, Tatiana Zinkevich, Murat Yavuz, Anna-Lena Hansen, Michael Knapp, Jozef Bednarčík, Simon Randau, et al. "Amorphous versus Crystalline Li3PS4: Local Structural Changes during Synthesis and Li Ion Mobility." Journal of Physical Chemistry C 123, no. 16 (April 2019): 10280–90. http://dx.doi.org/10.1021/acs.jpcc.9b01425.

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Hu, Jia-Mian, Bo Wang, Yanzhou Ji, Tiannan Yang, Xiaoxing Cheng, Yi Wang, and Long-Qing Chen. "Phase-Field Based Multiscale Modeling of Heterogeneous Solid Electrolytes: Applications to Nanoporous Li3PS4." ACS Applied Materials & Interfaces 9, no. 38 (September 18, 2017): 33341–50. http://dx.doi.org/10.1021/acsami.7b11292.

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32

Kudu, Ömer Ulaş, Theodosios Famprikis, Sorina Cretu, Benjamin Porcheron, Elodie Salager, Arnaud Demortiere, Matthieu Courty, et al. "Structural details in Li3PS4: Variety in thiophosphate building blocks and correlation to ion transport." Energy Storage Materials 44 (January 2022): 168–79. http://dx.doi.org/10.1016/j.ensm.2021.10.021.

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33

Hayamizu, Kikuko, Yuichi Aihara, Taku Watanabe, Takanobu Yamada, Seitairo Ito, and Nobuya Machida. "NMR studies on lithium ion migration in sulfide-based conductors, amorphous and crystalline Li3PS4." Solid State Ionics 285 (February 2016): 51–58. http://dx.doi.org/10.1016/j.ssi.2015.06.016.

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Lu, Yang, Sui Gu, Xiaoheng Hong, Kun Rui, Xiao Huang, Jun Jin, Chunhua Chen, Jianhua Yang, and Zhaoyin Wen. "Pre-modified Li3PS4 based interphase for lithium anode towards high-performance Li-S battery." Energy Storage Materials 11 (March 2018): 16–23. http://dx.doi.org/10.1016/j.ensm.2017.09.007.

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Cui, Chenxu, Ruijin Meng, Shufeng Song, Peerasak Paoprasert, Lulu Zhang, Xin He, and Xiao Liang. "Synergistic effect of Li2S@Li3PS4 nanosheets and MXene for high performance lithium-sulfur batteries." Journal of Power Sources 571 (July 2023): 233050. http://dx.doi.org/10.1016/j.jpowsour.2023.233050.

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36

Kreher, Tina, Fabian Heim, Julia Pross-Brakhage, Jessica Hemmerling, and Kai Peter Birke. "Comparison of Different Current Collector Materials for In Situ Lithium Deposition with Slurry-Based Solid Electrolyte Layers." Batteries 9, no. 8 (August 7, 2023): 412. http://dx.doi.org/10.3390/batteries9080412.

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In this paper, we investigate different current collector materials for in situ deposition of lithium using a slurry-based β-Li3PS4 electrolyte layer with a focus on transferability to industrial production. Therefore, half-cells with different current collector materials (carbon-coated aluminum, stainless steel, aluminum, nickel) are prepared and plating/stripping tests are performed. The results are compared in terms of Coulombic efficiency (CE) and overvoltages. The stainless steel current collector shows the best performance, with a mean efficiency of ηmean,SST=98%; the carbon-coated aluminum reaches ηmean,Al+C=97%. The results for pure aluminum and nickel indicate strong side reactions. In addition, an approach is tested in which a solvate ionic liquid (SIL) is added to the solid electrolyte layer. Compared to the cell setup without SIL, this cannot further increase the CE; however, a significant reduction in overvoltages is achieved.
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37

Li, Jiuyong, Weiming Liu, Xiaofeng Zhang, Yibo Ma, Youxiu Wei, Ziyi Fu, Jiaming Li, and Yue Yan. "Heat treatment effects in oxygen-doped β-Li3PS4 solid electrolyte prepared by wet chemistry method." Journal of Solid State Electrochemistry 25, no. 4 (January 21, 2021): 1259–69. http://dx.doi.org/10.1007/s10008-021-04904-2.

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38

Wang, Xuelong, Ruijuan Xiao, Hong Li, and Liquan Chen. "Oxygen-driven transition from two-dimensional to three-dimensional transport behaviour in β-Li3PS4 electrolyte." Physical Chemistry Chemical Physics 18, no. 31 (2016): 21269–77. http://dx.doi.org/10.1039/c6cp03179j.

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39

Stöffler, Heike, Tatiana Zinkevich, Murat Yavuz, Anatoliy Senyshyn, Jörn Kulisch, Pascal Hartmann, Torben Adermann, et al. "Li+-Ion Dynamics in β-Li3PS4 Observed by NMR: Local Hopping and Long-Range Transport." Journal of Physical Chemistry C 122, no. 28 (June 26, 2018): 15954–65. http://dx.doi.org/10.1021/acs.jpcc.8b05431.

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40

Sumita, Masato, Yoshinori Tanaka, and Takahisa Ohno. "Possible Polymerization of PS4 at a Li3PS4/FePO4 Interface with Reduction of the FePO4 Phase." Journal of Physical Chemistry C 121, no. 18 (April 28, 2017): 9698–704. http://dx.doi.org/10.1021/acs.jpcc.7b01009.

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41

Self, Ethan C., Zachary D. Hood, Teerth Brahmbhatt, Frank M. Delnick, Harry M. Meyer, Guang Yang, Jennifer L. M. Rupp, and Jagjit Nanda. "Solvent-Mediated Synthesis of Amorphous Li3PS4/Polyethylene Oxide Composite Solid Electrolytes with High Li+ Conductivity." Chemistry of Materials 32, no. 20 (September 21, 2020): 8789–97. http://dx.doi.org/10.1021/acs.chemmater.0c01990.

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42

Wang, Hongjiao, Wenzhi Li, Lilin Wu, Bai Xue, Fang Wang, Zhongkuan Luo, Xianghua Zhang, Ping Fan, Laurent Calvez, and Bo Fan. "A stable electrolyte interface with Li3PS4@Li7P3S11 for high-performance solid/liquid Li-S battery." Journal of Power Sources 578 (September 2023): 233247. http://dx.doi.org/10.1016/j.jpowsour.2023.233247.

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43

Reddy, Mogalahalli V., Christian M. Julien, Alain Mauger, and Karim Zaghib. "Sulfide and Oxide Inorganic Solid Electrolytes for All-Solid-State Li Batteries: A Review." Nanomaterials 10, no. 8 (August 15, 2020): 1606. http://dx.doi.org/10.3390/nano10081606.

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Energy storage materials are finding increasing applications in our daily lives, for devices such as mobile phones and electric vehicles. Current commercial batteries use flammable liquid electrolytes, which are unsafe, toxic, and environmentally unfriendly with low chemical stability. Recently, solid electrolytes have been extensively studied as alternative electrolytes to address these shortcomings. Herein, we report the early history, synthesis and characterization, mechanical properties, and Li+ ion transport mechanisms of inorganic sulfide and oxide electrolytes. Furthermore, we highlight the importance of the fabrication technology and experimental conditions, such as the effects of pressure and operating parameters, on the electrochemical performance of all-solid-state Li batteries. In particular, we emphasize promising electrolyte systems based on sulfides and argyrodites, such as LiPS5Cl and β-Li3PS4, oxide electrolytes, bare and doped Li7La3Zr2O12 garnet, NASICON-type structures, and perovskite electrolyte materials. Moreover, we discuss the present and future challenges that all-solid-state batteries face for large-scale industrial applications.
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44

Gries, Aurelia, Frederieke Langer, Julian Schwenzel, and Matthias Busse. "Influence of Solid Fraction on Particle Size during Wet-Chemical Synthesis of β-Li3PS4 in Tetrahydrofuran." Batteries 10, no. 4 (April 16, 2024): 132. http://dx.doi.org/10.3390/batteries10040132.

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For all-solid-state batteries, the particle size distribution of the solid electrolyte is a critical factor. Small particles are preferred to obtain a high active mass loading of cathode active material and a small porosity in composite cathodes. In this work, the influence of the solid fraction in the wet-chemical synthesis of β-Li3PS4 in tetrahydrofuran (THF) is investigated. The solid fraction is varied between 50 and 200 mg/mL, and the obtained samples are evaluated using X-ray diffraction, SEM and electrochemical impedance measurements. The sizes of the resulting particles show a significant dependency on the solid fraction, while a good ionic conductivity is maintained. For the highest concentration, the particle sizes do not exceed 10 µm, but for the lowest concentration, particles up to ~73 µm can be found. The ionic conductivities at room temperature are determined to be 0.63 ± 0.01 × 10−4 S/cm and 0.78 ± 0.01 × 10−4 S/cm for the highest and lowest concentrations, respectively. These findings lead to an improvement towards the production of tailored sulfide solid electrolytes.
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45

Hao, Wei, and Gyeong S. Hwang. "Structure and Property Changes in Sulfide Solid Electrolytes with Lithiation: A First-Principles Study." ECS Meeting Abstracts MA2022-01, no. 55 (July 7, 2022): 2244. http://dx.doi.org/10.1149/ma2022-01552244mtgabs.

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Sulfide-based lithium-ion conductors such as Li3PS4 (LPS) and Li10GeP2S12 (LGPS) have received considerable attention for use as solid electrolytes for rechargeable batteries because of their high ionic conductivity, wide electrochemical window, and appropriate mechanical properties. However, their wide application in all-solid-state lithium batteries is hindered by spontaneous decomposition and solid electrolyte interphase layer formation when in contact with Li metal. To better understand the structure and property changes of LPS and LGPS with lithiation, we have systematically analyzed lithiated LPS/LGPS with varying Li contents by calculating their structural, electronic, and mechanical properties with density functional theory. The variation of Li-ion conductivity in these materials with the lithiation degree is also evaluated using ab initio molecular dynamic simulations. Our results unequivocally show that Li incorporation leads to decomposition of PS4 3- and GeS4 4- tetrahedra, resulting in the formation of small P and GeP clusters, along with Li2S production. The P and GeP clusters are eventually converted to Li3P and Li15Ge4 when LPS and LGPS are fully lithiated. The structural evolution gives rise to volume expansion and band gap narrowing. Over-lithiated LPS/LGPS tends to show metallic character, which could be partly responsible for the electrolyte failure. Despite the significant structural changes, the Li ion diffusivity and conductivity in both LPS and LGPS remain at the same order of the magnitude. This work provides a better understanding of the reaction behavior of LPS and LGPS with Li metal and also insight into how to analyze the reaction at the Li metal/sulfide electrolyte interface leading to an inorganic interphase layer.
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46

Das, Tridip, Sergey Morozov, Boris Merinov, Sergey Zybin, Moon Young Yang, and William A. Goddard. "Computationally Predicted New Solid-State Electrolyte (Li5+x PS4+x Cl2-x : 0 ≤ x ≤ 2) and Poly Sulfide Cathodes (Li3+y PS9 or Li5+y PS9Cl2: 0 ≤ y ≤ 9) for High Performance Li Metal Anode Batteries." ECS Meeting Abstracts MA2023-02, no. 4 (December 22, 2023): 773. http://dx.doi.org/10.1149/ma2023-024773mtgabs.

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We used Molecular Dynamics (MD) simulations to study the structures and conductivity of sulfide-based ceramics from the superionic conductor argyrodite family for applications as solid-state electrolyte and cathode materials. These studies combined quantum mechanics (QM) and ReaxFF reactive force field based MD, where the ReaxFF parameters were developed from QM MD.[1] Currently Li10GeP2S12 (LGPS) demonstrates one of the highest Li-ion conductivity for solid state electrolyte, 12 mS/cm at 300K, but it is highly reactive with the Li-metal anode, and it is expensive due to the presence of Ge. We studied the Li ion diffusion mechanism and ionic conductivity of the promising Li6(PS4)SCl solid state electrolyte, predicted to have a conductivity of s = 6 mS/cm, close to experiment (4 mS/cm). We find that Li migration in this electrolyte occurs via conjugated substitutional type diffusion involving rearrangements of three (or more) Li-ions and ~ 3 vacant sites in a 3D matrix of anions that are essentially stationary at 298K (over 20 ns of simulation). We carried out 10 ns of MD simulation to predict a Li-ion conductivity for a single phase Li6(PS4)SCl of 5.9 mS/cm in agreement with solid state NMR measurements of 3.9 mS/cm. Our calculated activation energy of 0.24 eV is within experimentally reported range.[2] We report here the computationally predicted structure of Li5PS4Cl2, a new sulfide Li-superionic conductor with the highest Li-ion conductivity at solid state, which we predict to have Li-ion conductivity of 20 mS/cm at 298 K. We also predicted the directional ionic conductivity and Li-migration barrier in it. This Li5PS4Cl2 has not yet been synthesized and studied experimentally. We also report our results on QM and ReaxFF MD for new polysulfide cathodes, Li3+y PS4+n and Li5+y PS4+nCl2 , both based on Li3PS4. Here, n is the number of excess sulfur atoms in the fully charged polysulfide cathode per formula unit with y=0 and y is the excess Li added to the cathode during discharge processes. We evaluated the performance of these cathode electrolyte systems in terms of interfacial stability and discharge voltages. Li3PS4+5 is a potential cathode for lithium-sulfur batteries. We predicted the structures of Li3PS4+5 finding extra S3 and S7 chains attached to one S atom of each PS4 group. This leads to a density of 2.2 g/cm3. As the cathode is discharged, the lithium atoms fill up all the gaps between S atoms, leading to Li3+9 PS4+5, with 1.7 g/cm3. We studied the dynamics of the discharge as lithium ions from the metal move into the material and react with the S-S bonds to make Li2S. Our predicted discharge curve agrees well with the experimental data (Figure 1).[3] We extended these studies to design a new polysulfide cathode Li5PS4+5Cl2 to be used with our newly predicted Li-superionic conductor electrolytes. The interfacial stability of the Solid electrolyte with S-based cathode and with Li-anode were studied (Figure 2). Our work presents a new strategy for designing materials and processes for solid-state batteries using computational screening and chemical substitution. This demonstrates the potential of using lithium PS4 based superionic conductors with PS4 based cathodes for applications in solid-state batteries. We also addresses some of the key challenges in accelerating solid-state battery development, such as phase stability, transport properties, electrode compatibility etc. This work demonstrates how computational studies can guide new avenues for experimental developments to advance of solid-state battery technology for applications ranging from grid storage to electric vehicles. Acknowledgements: We acknowledge the support from Hong Kong Quantum AI Lab, AIR@InnoHK of Hong Kong Government. References: Yang et al., Adv. Energy Mater., 2023,13, 2202949 Das et al., J. Mater. Chem. A, 2022, 10, 16319-16327 Morozov et al., Cell Reports Physical Science, 2023, 4(3), 101326 Figure 1
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47

Hood, Zachary D., Hui Wang, Yunchao Li, Amaresh Samuthira Pandian, M. Parans Paranthaman, and Chengdu Liang. "The “filler effect”: A study of solid oxide fillers with β-Li3PS4 for lithium conducting electrolytes." Solid State Ionics 283 (December 2015): 75–80. http://dx.doi.org/10.1016/j.ssi.2015.10.014.

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48

Gobet, Mallory, Steve Greenbaum, Gayatri Sahu, and Chengdu Liang. "Structural Evolution and Li Dynamics in Nanophase Li3PS4 by Solid-State and Pulsed-Field Gradient NMR." Chemistry of Materials 26, no. 11 (May 19, 2014): 3558–64. http://dx.doi.org/10.1021/cm5012058.

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49

ITO, Yusuke, Atsushi SAKUDA, Takamasa OHTOMO, Akitoshi HAYASHI, and Masahiro TATSUMISAGO. "Li4GeS4^|^ndash;Li3PS4 electrolyte thin films with highly ion-conductive crystals prepared by pulsed laser deposition." Journal of the Ceramic Society of Japan 122, no. 1425 (2014): 341–45. http://dx.doi.org/10.2109/jcersj2.122.341.

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50

Staacke, Carsten G., Tabea Huss, Johannes T. Margraf, Karsten Reuter, and Christoph Scheurer. "Tackling Structural Complexity in Li2S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials." Nanomaterials 12, no. 17 (August 26, 2022): 2950. http://dx.doi.org/10.3390/nano12172950.

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The lithium thiophosphate (LPS) material class provides promising candidates for solid-state electrolytes (SSEs) in lithium ion batteries due to high lithium ion conductivities, non-critical elements, and low material cost. LPS materials are characterized by complex thiophosphate microchemistry and structural disorder influencing the material performance. To overcome the length and time scale restrictions of ab initio calculations to industrially applicable LPS materials, we develop a near-universal machine-learning interatomic potential for the LPS material class. The trained Gaussian Approximation Potential (GAP) can likewise describe crystal and glassy materials and different P-S connectivities PmSn. We apply the GAP surrogate model to probe lithium ion conductivity and the influence of thiophosphate subunits on the latter. The materials studied are crystals (modifications of Li3PS4 and Li7P3S11), and glasses of the xLi2S–(100 – x)P2S5 type (x = 67, 70 and 75). The obtained material properties are well aligned with experimental findings and we underscore the role of anion dynamics on lithium ion conductivity in glassy LPS. The GAP surrogate approach allows for a variety of extensions and transferability to other SSEs.
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