Polymer-ionic liquid ternary systems for Li-battery electrolytes: Molecular dynamics studies of LiTFSI in a EMIm-TFSI and PEO blend

Costa, Luciano T.; Sun, Bing; Jeschull, Fabian; Brandell, Daniel

doi:10.1063/1.4926470

Cited by 87 publications

(92 citation statements)

References 64 publications

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“…At 30 °C, the ionic conductivity of X‐POSS‐IL‐LiTFSI is 5.4×10 −5 S/cm, which is comparable with the PEO functionalized POSS electrolytes . It is known both theoretically and experimentally that the addition of room temperature ionic liquids into polymer electrolytes promotes Li + conduction ,,,,. The ionic conductivity of EMITFSI reaches 1.06×10 −2 S ⋅ cm −1 at 30 °C .…”

Section: Resultsmentioning

confidence: 72%

Ion Pair Integrated Organic‐Inorganic Hybrid Electrolyte Network for Solid‐State Lithium Ion Batteries

et al. 2018

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A class of organic‐inorganic hybrid electrolyte with ion pair integrated network (X‐POSS‐IL‐LiTFSI) has been prepared by crosslinking of oligomeric octasilsesquioxanes grafted with imidazolium‐based ionic liquids for solid state lithium ion battery applications. X‐POSS‐IL‐LiTFSI is thermally stable and highly amorphous, and shows high ionic conductivities and excellent electrochemical stability. With further immobilization of a small fraction of ionic liquid, the ionic conductivity of X‐POSS‐IL‐LiTFSI has been significantly improved, e. g. 1.4×10−4 S/cm at ambinet temperature, to the level required by the practical battery applications, while maintaining the demensional integity. The coin cells of lithium batteries with the plasticized X‐POSS‐IL‐LiTFSI electrolytes exhibit high specific capacities at both ambient and elevated temperatures.

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Section: Resultsmentioning

confidence: 72%

Ion Pair Integrated Organic‐Inorganic Hybrid Electrolyte Network for Solid‐State Lithium Ion Batteries

et al. 2018

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“…Charge rescaling in classical force fields is commonly found to be necessary to reproduce structural and transport properties of alkaline salts in organic electrolyte systems. 33,34 Alternatively some works advocate the use of more complex polarizable force-fields, 35 but that approach is significantly more computationally expensive. We find that charge rescaling is able to capture both structure and dynamics sufficiently well for our mechanistic studies.…”

Section: Simulation Methods and Force-field Validationmentioning

confidence: 99%

Effect of High Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: a Molecular Dynamics Study of PEO-LiTFSI

Molinari¹,

Mailoa²,

Kozinsky³

2018

Preprint

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<div> <div> <div> <p>The model and analysis methods developed in this work are generally applicable to any polymer electrolyte/cation-anion combination, but we focus on the currently most prominent polymer electrolyte material system: poly(ethylene) oxide/Li- bis(trifluoromethane) sulfonamide (PEO + LiTFSI). The obtained results are surprising and challenge the conventional understanding of ionic transport in polymer electrolytes: the investigation of a technologically relevant salt concentration range (1 - 4 M) revealed the central role of the anion in coordinating and hindering Li ion movement. Our results provide insights into correlated ion dynamics, at the same time enabling rational design of better PEO-based electrolytes. In particular, we report the following novel observations. 1. Strong binding of the Li cation with the polymer competes with significant correlation of the cation with the salt anion. 2. The appearance of cation-anion clusters, especially at high concentration. 3. The asymmetry in the composition (and therefore charge) of such clusters; specifically, we find the tendency for clusters to have a higher number of anions than cations.</p> </div> </div> </div>

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“…[113][114][115][116][117][118] Therefore, they have been intensively investigated in the application of GPEs both experimentally [95][96][97][98][99][100][101] and theoretically. [119,120] Kuo et al [97] synthesized oligomeric IL from conventional phenolic epoxy resin ( Figure 5b). By blending the oligomeric ionic liquid with poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP), they made high performance and nonflammable GPE.…”

Section: Gel Polymer Electrolytesmentioning

confidence: 99%

Rechargeable Battery Electrolytes Capable of Operating over Wide Temperature Windows and Delivering High Safety

Lin

Zhou

Liu

et al. 2020

Advanced Energy Materials

108

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self-discharge rates. [1-3] LIBs permeate nearly every aspect of human life. They are widely used in portable electronics (e.g., smartphones, smart-watches, and laptops), transportation (e.g., electric and hybrid vehicles), and biomedical applications (e.g., cardiac pacemakers and cochlear implants). In light of these achievements, J.B. Goodenough, M.S. Whittingham, and A. Yoshino won the 2019 Nobel prize in chemistry. [4] Despite the considerable success of conventional LIBs, their operational regime is typically around room temperature (RT). Operating at low (<0 °C) or high (>60 °C) temperatures usually deteriorate the performance and leads to safety risks. [5] We should also note that commercial LIBs are highly hazardous as they can ignite and explode in case of an accident, overheating, and overcharging, requiring more stringent safety standards, e.g., wide temperature operability and nonflammability. For example, electric vehicles require battery systems that can deliver a stable performance while maintaining a high energy density even in extreme climates, such as cold mountainous areas, where the temperatures can be as low as −40 °C, and hot deserts, where equipment exposed to sunlight can reach temperatures exceeding 70 °C. [6] Moreover, task-specific applications call for reliable energy storage solutions at extreme temperatures, including subsurface exploration (such as for mineral, oil, and gas), aerospace engineering, safety and rescue, and sterilizable medical devices. [2] Conventional LIBs are composed of a positive electrode or cathode (e.g., LiFePO 4 (LFP), LiNi x Mn y Co z O 2 (x + y + z = 1, NMC) and LiCoO 2 (LCO)), an electrolyte (including solvents, Li salts, and additives), a separator (typically a polyolefin membrane), and a negative electrode or anode (e.g., graphite and Li 4 Ti 5 O 12 (LTO)). Generally, the electrode materials are nonflammable and thermal stable (>300 °C). While the polyolefin membrane will melt/shrink over 120 °C, the commercial separators composited with ceramic nanoparticle (e.g., SiO 2 and Al 2 O 3) have been developed to reduce thermal shrinkage when exposed to overheating. [7,8] Therefore, the major challenge of commercial LIBs at extreme operating temperatures comes to the electrolyte. Carbonates are commonly used as solvents for conventional LIB electrolytes. However, these compounds are Li-ion batteries (LIBs) are the energy storage systems of choice for portable electronics and electric vehicles. Due to the growing deployment of energy storage solutions, LIBs are increasingly required to function safely and steadily over a broad range of operational conditions. However, the conventional electrolytes used in LIBs will malfunction when the temperatures fall below zero or elevate above 60 °C. Further, conventional electrolytes are toxic and flammable, leading to severe safety risks, especially in the case of an accident or overheating. Therefore, an ever-growing body of research has been dedicated to the development of electrolytes characterized by high ionic conduct...

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Polymer-ionic liquid ternary systems for Li-battery electrolytes: Molecular dynamics studies of LiTFSI in a EMIm-TFSI and PEO blend

Cited by 87 publications

References 64 publications

Ion Pair Integrated Organic‐Inorganic Hybrid Electrolyte Network for Solid‐State Lithium Ion Batteries

Ion Pair Integrated Organic‐Inorganic Hybrid Electrolyte Network for Solid‐State Lithium Ion Batteries

Effect of High Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: a Molecular Dynamics Study of PEO-LiTFSI

Rechargeable Battery Electrolytes Capable of Operating over Wide Temperature Windows and Delivering High Safety

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