Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics

Galvez-Aranda, Diego E.; Seminario, Jorge M.

doi:10.1149/2.0991803jes

Cited by 38 publications

(30 citation statements)

References 55 publications

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“…31,32 The initial simulation box size is 40.8 A Â 54.0 A Â 40.8 A and contains 640 LiF pairs, 936 Li-metal atoms, 424 EC molecules and 28 LiPF 6 ion pairs. The initial geometry of the SEI is taken from an earlier work, 33 which was focused in a LiSi anode. Then for this work, we develop an amorphous Li-metal anode which ts geometrically with the SEI.…”

Section: Methodsmentioning

confidence: 99%

Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study

Selis

Seminario

2019

RSC Adv.

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Section: Methodsmentioning

confidence: 99%

Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study

Selis

Seminario

2019

RSC Adv.

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“…[19] Thus, considerable internal stresses induced by repetitive stretches and contractions can lead to the formation of cracks in the SEI. [20,21] Leading strategies for advancing LIBs recognize precise control over SEI parameters as one of the most effective measures. [22,23] The approaches realizing such a control include: i) in situ formation of the SEI during cycling of the LIB, e.g., by electrolyte optimization and ii) ex situ formation by engineering Art-SEIs prior to cell assembly.…”

Section: Introductionmentioning

confidence: 99%

“…[ 19 ] Thus, considerable internal stresses induced by repetitive stretches and contractions can lead to the formation of cracks in the SEI. [ 20,21 ]…”

Section: Introductionmentioning

confidence: 99%

Molecular Engineering Approaches to Fabricate Artificial Solid‐Electrolyte Interphases on Anodes for Li‐Ion Batteries: A Critical Review

Fedorov

Maletti

Heubner

et al. 2021

Advanced Energy Materials

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in further markets, such as electromobility and large-scale grid storage. Although LIBs offer high energy density and have reached a high level of maturity, there are still many technological challenges to meet established user habits and increasing demands. [1] Among the remaining challenges of LIBs, one of the most crucial issues is the electrochemical instability of anodes toward electrolytes. When using anode materials with favorably low electrode potentials close to Li/Li + , common liquid electrolytes are decomposed. Ideally, this leads to the formation of a stable so-called solid-electrolyte interphase (SEI), preventing further electrolyte decomposition and leading to stable cycling performance. Furthermore, the SEI has decisive influence on the charge/discharge kinetics of the battery, as this is where the Li-ions overcome the interface between the electrolyte and the electrode. Accordingly, the SEI is a key component that determines the performance of LIBs. The "natural SEI" that forms at the anode/electrolyte interface during initial cycling represents a thin layer made of salts, oxides, polymers. [2] The conceptual model of SEI was introduced by Peled in 1979 [3] and further developed by other groups. [4][5][6][7][8][9][10][11][12] According to this model, natural SEIs possess only ionic conductivity, while serving as a barrier to electron transfer. In this regard, the thickness and conformity of SEI An intrinsic challenge of Li-ion batteries is the instability of electrolytes against anode materials. For anodes with a favorably low operating potential, a solid-electrolyte interphase (SEI) formed during initial cycles provides stability, traded off for capacity consumption. The SEI is mainly determined by the anode material, electrolyte composition, and formation conditions. Its properties are typically adjusted by changing the liquid electrolyte's composition. Artificial SEIs (Art-SEIs) offer much more freedom to address and tune specific properties, such as chemical composition, impedance, thickness, and elasticity. Art-SEIs for intercalation, alloying, conversion and Li metal anodes have to fulfil varying requirements. In all cases, sufficient transport properties for Li-ions and (electro-)chemical stability must be guaranteed. Several approaches for Art-SEIs preparation have been reported: from simple casting and coating techniques to elaborated Phys-Chem modifications and deposition processes. This review critically reports on the promising approaches for Art-SEIs formation on different type of anode materials, focusing on methodological aspects. The specific requirements for each approach and material class, as well as the most effective strategies for Art-SEI coating, are discussed and a roadmap for further developments towards next-generation stable anodes are provided.

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“…The development of the fluorine chemical industry is increasing and there is an increasing demand for fluorite. In fact, the hydration properties of fluorinated compounds are relevant to many natural processes and industrial applications [8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K

Errougui

Benbiyi

2021

E3S Web Conf.

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Lithium metal is one of the most promising anodes for rechargeable batteries due to its large capacity, but its performance is plagued by high chemical reactivity, forming an unstable Li–electrolyte interface. Lithium fluoride has been recently touted as a promising material to improve this interface. Computer simulation of lithium in fluoride aqueous solution has an important tool in understanding the structural and dynamical characteristics of ionic complexes. In this investigation, the structural and dynamical properties of supersatured LiF systems have been studied by molecular dynamics simulations at different temperatures range from 300 K up to 360 K using SPC/E water model and the ions which are modeled as charged Lennard-Jones particles. The cartesian positions of each atom of lithium chloride aqueous solution are recorded at every time step of the trajectory. Therefore, the analysis of data requires to calculate the radial distribution functions (RDF) describing the structural and dynamical properties of the water and Li+ and F-ions, such as the coordination numbers, interparticle distances, self-diffusion coefficients and dielectric constants at various temperatures.

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Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics

Cited by 38 publications

References 55 publications

Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study

Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study

Molecular Engineering Approaches to Fabricate Artificial Solid‐Electrolyte Interphases on Anodes for Li‐Ion Batteries: A Critical Review

Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K

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