Stable Long Cycling of Small Molecular Organic Acid Electrode Materials Enabled by Nonflammable Eutectic Electrolyte

Liang, Yihong; Wu, Wanbao; Cao, Jinwei; Guo, Ruitian; Cao, Miaomiao; Zhang, Jiaheng; Wang, Mi

doi:10.1002/smll.202104538

Cited by 14 publications

(10 citation statements)

References 43 publications

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“…Solvation structures are affected by solvent types since the donor numbers, dielectric constants, and steric effects of solvents differ from each other to determine the binding strength between solvents and cations. ,,− Shakourian-Fard et al compared the solvation structures of a series of carbonate electrolytes (Figure a) . A strong local tetrahedral order involving four solvents around Li + is observed for most carbonates, except that three molecules in the first solvation shell of Li + are favored in the propylene carbonate (PC) electrolyte.…”

Section: Electrolyte Microstructuresmentioning

confidence: 99%

Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries

et al. 2022

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Rechargeable batteries have become indispensable implements in our daily life and are considered a promising technology to construct sustainable energy systems in the future. The liquid electrolyte is one of the most important parts of a battery and is extremely critical in stabilizing the electrode–electrolyte interfaces and constructing safe and long-life-span batteries. Tremendous efforts have been devoted to developing new electrolyte solvents, salts, additives, and recipes, where molecular dynamics (MD) simulations play an increasingly important role in exploring electrolyte structures, physicochemical properties such as ionic conductivity, and interfacial reaction mechanisms. This review affords an overview of applying MD simulations in the study of liquid electrolytes for rechargeable batteries. First, the fundamentals and recent theoretical progress in three-class MD simulations are summarized, including classical, ab initio, and machine-learning MD simulations (section 2). Next, the application of MD simulations to the exploration of liquid electrolytes, including probing bulk and interfacial structures (section 3), deriving macroscopic properties such as ionic conductivity and dielectric constant of electrolytes (section 4), and revealing the electrode–electrolyte interfacial reaction mechanisms (section 5), are sequentially presented. Finally, a general conclusion and an insightful perspective on current challenges and future directions in applying MD simulations to liquid electrolytes are provided. Machine-learning technologies are highlighted to figure out these challenging issues facing MD simulations and electrolyte research and promote the rational design of advanced electrolytes for next-generation rechargeable batteries.

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Section: Electrolyte Microstructuresmentioning

confidence: 99%

Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries

et al. 2022

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“…Figure S18 (Supporting Information) shows the Fourier‐transform infrared (FTIR) spectra of the DES electrolytes with varying concentrations of FEC. The shift for the C=O peaks at 1823 and 1801 cm −1 and for the C─F peak at 993 cm −1[ 38 ] is also an indicator for the interactions among Li + , MAc, and FEC.…”

Section: Resultsmentioning

confidence: 99%

A Supertough, Nonflammable, Biomimetic Gel with Neuron‐Like Nanoskeleton for Puncture‐Tolerant Safe Lithium Metal Batteries

Yang

Huang

et al. 2023

Adv Funct Materials

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To overcome the critical safety and performance issues of lithium metal batteries, it is urgent to develop advanced electrolytes with multi‐defensive properties against fire, mechanical puncture, and dendrite growth simultaneously, in addition to high ion‐conductivity. However, realizing these essential properties by one electrolyte has proved to be extremely challenging due to the inherent conflicts among them. Herein, to circumvent this challenge, a neuron‐like gel polymer electrolyte (simply referred as Neu‐PE) to simultaneously achieve supertoughness, nonflammability, dendrite‐suppression capability and self‐driven property is reported. This Neu‐PE takes advantage of nano‐phase separation regulated by highly ion‐conductive deep‐eutectic solvent. As a result, the Neu‐PE holds high ambient ionic conductivity (1.27±0.09 mS cm−1), super‐toughness and strength (22.52 MJ m−3 and 13.5±0.6 MPa), fire resistance and importantly, lithium‐metal anode protection capability. Lithium metal batteries assembled with this multi‐defensive Neu‐PE can work normally even under metal‐probe puncture or serious damage by cutting.

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“…To ensure a compatible DEEs/electrode interface, several approaches have been proposed from the perspective of electrolyte optimization. Examples of that include the following: (1) Doping functional additives such as lithium difluoro(oxalato) borate (LiODFB), , LiNO 3 , fluorocarbonate (FEC), etc. This additive will reduce preferentially in situ to construct a stable solid electrolyte interphase (SEI), thus promoting the stable operation of DEE-based Li batteries.…”

Section: Formation and Characterizations Of The Scl-deesmentioning

confidence: 99%

Temperature-Responsive Solvation of Deep Eutectic Electrolyte Enabling Mesocarbon Microbead Anode for High-Temperature Li-Ion Batteries

Hou,

Li,

et al. 2023

ACS Energy Lett.

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Deep eutectic electrolytes (DEEs) provide a safe solution for high-temperature batteries. While promising, the DEEs/electrode interphase chemistry and the underlying temperature mechanism remain unclear. Herein, the DEE is formulated with succinonitrile (SCL) and lithium bis(fluorosulfonyl) imide (LiFSI) to promote the mesocarbon microbead (MCMB) anode in high-temperature Li-ion batteries. The temperature-sensitive mechanism of solid electrolyte interphase (SEI) evolution on the MCMB is deciphered, the core of which is temperature-regulated solvation chemistry. Specifically, high temperature can result in the enhanced interaction between Li+ and FSI– anions in the solvation structure, thus elevating the LiF content in the SEI. Due to the synergy of DEE (featuring rapid ion conduction and thermal stability) and high-temperature optimized interphase, MCMB/Li and LiFePO4/MCMB cells exhibit improved cycling stability at high temperature. This work promotes a fundamental understanding of the intrinsic relationship between the temperature factor and SEI evolution, illuminating the future of DEEs in high-temperature batteries.

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Stable Long Cycling of Small Molecular Organic Acid Electrode Materials Enabled by Nonflammable Eutectic Electrolyte

Cited by 14 publications

References 43 publications

Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries

Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries

A Supertough, Nonflammable, Biomimetic Gel with Neuron‐Like Nanoskeleton for Puncture‐Tolerant Safe Lithium Metal Batteries

Temperature-Responsive Solvation of Deep Eutectic Electrolyte Enabling Mesocarbon Microbead Anode for High-Temperature Li-Ion Batteries

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