Advances and applications of computational simulations in the inhibition of lithium dendrite growth

Xiao, Zhongliang; Yuan, Rongyao; Zhao, Tingting; Kuang, Yafei; Yin, Bilu; Liu, Cheng; Song, Liubin

doi:10.1007/s11581-022-04867-y

Cited by 7 publications

(3 citation statements)

References 110 publications

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“…Recent technological improvements in characterization tools offer new paths to a clearer understanding of the SEI and other interfacial phenomena. , Yet, to develop batteries with improved safety and efficiency for a wide variety of applications, multimodal and operando characterization techniques coupled with modeling and simulation approaches capable of identifying highly complex and interrelated processes are still required. In this regard, computational models based on ab initio calculations are becoming useful in predicting the stability and reactivity of solid electrolytes (SEs). − Such approaches hold significant promise in helping to advance our understanding of interfacial phenomena in batteries and other materials systems.…”

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confidence: 99%

Unveiling Solid Electrolyte Interphase Formation at the Molecular Level: Computational Insights into Bare Li-Metal Anode and Li₆PS_5–xSe_xCl Argyrodite Solid Electrolyte

Golov,

Carrasco

2023

ACS Energy Lett.

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The development of high-energy-dense, sustainable all-solid-state batteries faces a major challenge in achieving compatibility between the anode and electrolyte. A promising solution lies in the use of highly ion-conductive solid electrolytes, such as those from the argyrodite family. Previous studies have shown that the ionic conductivity of the argyrodite Li6PS5Cl can be significantly enhanced by partially substituting S with Se. However, there remains a lack of fundamental knowledge regarding the effect of doping on the interfacial stability. In this study, we employ long-scale ab initio molecular dynamics simulations, which allowed us to gain unprecedented insights into the process of solid electrolyte interface (SEI) formation. The study focuses on the stage of nucleation of crystalline products, enabling us to investigate in silico the SEI formation process of Se-substituted Li6PS5Cl. Our results demonstrate that kinetic factors play a crucial role in this process. Importantly, we discovered that selective anionic substitution can accelerate the formation of a stable interface, thus potentially resolving anode–electrolyte compatibility issues.

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confidence: 99%

Unveiling Solid Electrolyte Interphase Formation at the Molecular Level: Computational Insights into Bare Li-Metal Anode and Li₆PS_5–xSe_xCl Argyrodite Solid Electrolyte

Golov,

Carrasco

2023

ACS Energy Lett.

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“…Density functional theory (DFT) [53] is a fundamental component of first-principles calculations that can accurately compute the electronic ground state of solid systems. Consequently, it is widely used for simulating LIBs [54,55]. By using DFT to calculate the energy changes in lattice parameters and loading forces for battery materials, one can obtain physicochemical properties and establish models.…”

Section: Model Analysis Based On Theoretical Calculationsmentioning

confidence: 99%

Advances in performance degradation mechanism and safety assessment of LiFePO₄ for energy storage

Xiao,

Chen,

Zhao

et al. 2024

Nanotechnology

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In the context of "energy shortage", developing a novel energy-based power system is essential for advancing the current power system towards low-carbon solutions. As the usage duration of lithium-ion batteries for energy storage increases, the nonlinear changes in their aging process pose challenges to accurately assess their performance. This paper focuses on the study LiFeO4(LFP), used for energy storage, and explores their performance degradation mechanisms. Furthermore, it introduces common battery models and data structures & algorithms, which used for predicting the correlation between electrode materials and physical parameters, applying to SOH assessment and thermal warning. This paper also discusses the establishment of digital management system. Compared to conventional battery networks, dynamically reconfigurable battery networks can realize real-time monitoring of lithium-ion batteries, and reduce the probability of fault occurrence to an acceptably low level.

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“…[6][7][8][9][10][11] Phasefield models have been applied extensively to investigate dendrite formation at lithium-metal electrodes. [12][13][14][15][16][17][18] While phase-field models have been applied to modeling SEI growth, 19,20 these studies concentrated on factors influence SEI growth and not on the influence of the SEI on electrode growth. We are unaware of any phase-field efforts to treat the influence of native SEI layers on the electrochemistry of electrodeposition (plating), and efforts treating artificial SEI layers appear to be limited.…”

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confidence: 99%

An MPM-Based Phase-Field Simulation of Plating and Stripping of Lithium with a Solid Electrolyte Interphase

Smith,

Nairn

2024

J. Electrochem. Soc.

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A methodology for performing phase-field simulations of plating and stripping in the presence of a solid electrolyte interphase (SEI) is presented and applied to a lithium metal electrode. Material point method (MPM) simulations are performed assuming a homogeneous SEI layer and are compared with the experiment. Results are consistent with experiment for two electrolytes and confirm the dominance of the SEI layer in determining cell impedance. Notably, in some instances, the SEI potential drop greatly affected activation overpotential, differing from the applied potential. To accurately depict stripping current vs. potential for SEI-free systems, the model considered non-ideal electrolyte effects: concentration-dependent salt activity coefficient, salt diffusion coefficient, and electrolyte conductivity. Conversely, systems with SEI layers displayed minimal non-ideal concentration-related electrolyte effects due to impedance originating primarily from the SEI. In plating scenarios, low SEI salt concentration negated the need for non-ideal SEI effects. However, for stripping, non-ideal salt-concentration dependent SEI effects were crucial in reproducing experimental behavior, owing to high salt concentration at the electrode/SEI interface.

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Advances and applications of computational simulations in the inhibition of lithium dendrite growth

Cited by 7 publications

References 110 publications

Unveiling Solid Electrolyte Interphase Formation at the Molecular Level: Computational Insights into Bare Li-Metal Anode and Li₆PS_5–xSe_xCl Argyrodite Solid Electrolyte

Unveiling Solid Electrolyte Interphase Formation at the Molecular Level: Computational Insights into Bare Li-Metal Anode and Li₆PS_5–xSe_xCl Argyrodite Solid Electrolyte

Advances in performance degradation mechanism and safety assessment of LiFePO₄ for energy storage

An MPM-Based Phase-Field Simulation of Plating and Stripping of Lithium with a Solid Electrolyte Interphase

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Advances and applications of computational simulations in the inhibition of lithium dendrite growth

Cited by 7 publications

References 110 publications

Unveiling Solid Electrolyte Interphase Formation at the Molecular Level: Computational Insights into Bare Li-Metal Anode and Li6PS5–xSexCl Argyrodite Solid Electrolyte

Unveiling Solid Electrolyte Interphase Formation at the Molecular Level: Computational Insights into Bare Li-Metal Anode and Li6PS5–xSexCl Argyrodite Solid Electrolyte

Advances in performance degradation mechanism and safety assessment of LiFePO4 for energy storage

An MPM-Based Phase-Field Simulation of Plating and Stripping of Lithium with a Solid Electrolyte Interphase

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Product

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Unveiling Solid Electrolyte Interphase Formation at the Molecular Level: Computational Insights into Bare Li-Metal Anode and Li₆PS_5–xSe_xCl Argyrodite Solid Electrolyte

Unveiling Solid Electrolyte Interphase Formation at the Molecular Level: Computational Insights into Bare Li-Metal Anode and Li₆PS_5–xSe_xCl Argyrodite Solid Electrolyte

Advances in performance degradation mechanism and safety assessment of LiFePO₄ for energy storage