Oxidization of fluid-like Li metal with inherent Li Li2O interface from simulation insights

Lu, Xia; Liao, Xingqun

doi:10.1016/j.jmat.2020.05.007

Cited by 5 publications

(2 citation statements)

References 61 publications

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“…Transmission electron microscopy shows a 50–100 nm thick Li/LiPON interphase consisting of Li 2 O, Li 3 N, and phosphorus-containing compounds. , The formation of such a solid electrolyte interphase (SEI) can effectively stabilize the interface of LiPON with lithium metal, which may contribute to the excellent cyclability of LiPON in ASSBs . Inspired by these results, several theoretical studies have been carried out on the mechanical stability, defect formation, and lithium mobility of interfaces such as Li/Li 2 O, Li/Li 3 P, or Li/Li 3 PO 4 . − Nevertheless, a comprehensive theoretical understanding of the Li/LiPON interface is still lacking, especially with regard to interfacial decomposition and reconfiguration.…”

Section: Introductionmentioning

confidence: 99%

Insight into the Li/LiPON Interface at the Molecular Level: Interfacial Decomposition and Reconfiguration

Wang,

Janek,

Mollenhauer

2024

Chem. Mater.

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The interface between lithium metal and solid electrolytes (SEs) has a significant impact on the performance of lithium-metal batteries, especially when the electrolyte is unstable and decomposes into different components, leading to structural and morphological changes. However, current knowledge of the interface upon decomposition, such as the Li/LiPON interface, is limited, particularly at the atomic level. Here, we use first-principles calculations to elucidate the interfacial stability and structural properties of possible interfaces formed between the lithium-metal electrode and the decomposition products of LiPON. Through a systematic study and comparison of these interfaces, we have identified an interfacial stability sequence of Li/Li2O > Li/Li3N > Li/Li3P > Li/Li3PO4, suggesting that the lithium-metal anode will predominantly form an interface with Li2O after the decomposition of LiPON. Moreover, the low interfacial energy and high work of adhesion of Li/Li2O suggest that the formation of a Li/Li2O interface in LiPON may promote interfacial stability and potentially inhibit the defect and dendrite formation at the interface. This provides an explanation for the known compatibility of LiPON with lithium-metal anodes. Our findings reveal the critical role of the Li/Li2O interface formation after the decomposition of LiPON at the Li/LiPON interface, which encourages further investigation and design of the lithium-metal anode/SE interface in all solid-state batteries.

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Section: Introductionmentioning

confidence: 99%

Insight into the Li/LiPON Interface at the Molecular Level: Interfacial Decomposition and Reconfiguration

Wang,

Janek,

Mollenhauer

2024

Chem. Mater.

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“…[16,17] Moreover, the thickened SEI will provide the sluggish Li + transportation path for further cycles, which may block the Li vertical diffusion and exfoliate the SEI, resulting in continuous interface instability and capacity decay. [18] Last but not the least, the problem lies in the uncontrollable volume change. Due to the "hostless" nature of pristine metallic Li, repeated volume expansion/shrink will exert dramatic pressure/conductive issues for electrode structure in Li stripping/plating process.…”

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confidence: 99%

Advanced Composite Lithium Metal Anodes with 3D Frameworks: Preloading Strategies, Interfacial Optimization, and Perspectives

Cao

Qian

et al. 2022

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Lithium (Li) metal is regarded as the most promising anode candidate for next‐generation rechargeable storage systems due to its impeccable capacity and the lowest electrochemical potential. Nevertheless, the irregular dendritic Li, unstable interface, and infinite volume change, which are the intrinsic drawbacks rooted in Li metal, give a seriously negative effect on the practical commercialization for Li metal batteries. Among the numerous optimization strategies, designing a 3D framework with high specific surface area and sufficient space is a convincing way out to ameliorate the above issues. Due to the Li‐free property of the 3D framework, a Li preloading process is necessary before the 3D framework that matches with the electrolyte and cathode. How to achieve homogeneous integration with Li and 3D framework is essential to determine the electrochemical performance of Li metal anode. Herein, this review overviews the recent general fabrication methods of 3D framework‐based composite Li metal anode, including electrodeposition, molten Li infusion, and pressure‐derived fabrication, with the focus on the underlying mechanism, design criteria, and interfacial optimization. These results can give specific perspectives for future Li metal batteries with thin thickness, low N/P ratio, lean electrolyte, and high energy density (>350 Wh Kg−1).

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A Review of Solid Electrolyte Interphase (SEI) and Dendrite Formation in Lithium Batteries

et al. 2023

Electrochem. Energy Rev.

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Oxidization of fluid-like Li metal with inherent Li Li2O interface from simulation insights

Cited by 5 publications

References 61 publications

Insight into the Li/LiPON Interface at the Molecular Level: Interfacial Decomposition and Reconfiguration

Insight into the Li/LiPON Interface at the Molecular Level: Interfacial Decomposition and Reconfiguration

Advanced Composite Lithium Metal Anodes with 3D Frameworks: Preloading Strategies, Interfacial Optimization, and Perspectives

A Review of Solid Electrolyte Interphase (SEI) and Dendrite Formation in Lithium Batteries

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