基于冷冻电镜的锂金属电池界面结构工程及性能研究

锂金属电池因其卓越的能量密度在电动汽车、便携式电子设备和大规模储能系统中具有巨大的应用潜力。然而，电解液副反应消耗、锂枝晶生长和正极材料结构退化等问题严重阻碍了锂金属电池的商业化应用。解决这些问题的关键在于构建理想的正负极电解质界面。因此，对锂金属负极固体电解质界面（Solid Electrolyte Interphase，SEI）及正极电解质界面（Cathode Electrolyte Interphase，CEI）的探索成为近年来锂金属电池的研究重点。然而，受限于传统表征手段的不足，目前对SEI以及CEI的认识还不够全面，如何通过合理的电解液或者界面工程来提高锂金属电池性能仍有待研究。基于此，本论文旨在借助冷冻电镜技术实现对不同体系锂金属电池界面的精细表征，揭示电解液、正负极电解质界面和电化学性能三者之间的内在联系。为推进高能量密度锂金属电池的产业化应用提供更多的实验参考和理论依据。

首先，研究了电解液溶剂化结构差异对锂金属负极SEI组成、结构以及电化学性能的影响。选取乙二醇二甲醚作为溶剂，双（2,2,2-三氟乙基）醚为稀释剂制备了低浓、高浓以及局部高浓三种不同溶剂化结构的醚类电解液。冷冻电镜表征揭示了低浓度电解液中沉积锂表面形成了具有碳酸锂晶粒杂乱分布的马赛克结构SEI，高浓电解液中形成了均匀的非晶SEI，而局部高浓电解液中形成了外部晶体层内部非晶的双层结构SEI。此外，电化学性能分析表明，独特的双层结构SEI有利于提升锂金属负极稳定性，实现了Li||Cu电池1000次保持99%左右库伦效率的稳定循环，并且Li||NCM523全电池在4.35 V截止电压下循环100圈后仍有96.5%的高容量保持率。

其次，基于对溶剂化结构和SEI的研究，开发了适用于高能量密度锂金属电池的新型电解液。乙腈具有优异的溶剂化和耐氧化能力，是一种极具潜力的高压电解液溶剂，然而较差的还原稳定性限制了其在锂金属电池中的应用。通过提高锂盐浓度并引入1,1,2,2-四氟乙基-2,2,3,3-四氟丙基醚作为稀释剂的策略来对电解液溶剂化结构以及SEI进行合理的调控，解决了乙腈与锂金属负极兼容性差的问题。界面的冷冻电镜表征及理论模拟计算结果表明，在乙腈局部高浓电解液中沉积锂表面形成了富无机的均匀非晶SEI，促进了锂金属电池的高效稳定循环。此外，该电解液有着高氧化稳定性（5.96 V）、良好的润湿性和阻燃性，Li||Cu电池有着高达99.5%的平均库伦效率。

再次，提出了一种简便的界面工程，通过将锂金属浸入有机试剂三乙胺硼烷中，成功构建了均匀、光滑且致密的人工SEI。冷冻电镜表征揭示了其具有独特的双层结构：外层为非晶层，内层为含有大量锂硼酸盐的晶体层。这一双层SEI可以允许快速的锂离子传输，并能够灵活适应锂沉积和剥离过程中的体积变化，有效抑制锂枝晶生长。得益于这种人工SEI，Li||Li对称电池在3 mA cm⁻²电流密度下可以稳定运行700小时以上，Li||LiFePO₄全电池在1 C充放电倍率下循环500圈后容量保持率仍高达95%。

最后，以NCM811正极作为研究对象，使用冷冻电镜技术实现了对商业碳酸酯电解液衍生CEI精细结构的微观表征，并研究了CEI对正极材料稳定性和电化学性能的影响。在含碳酸乙烯酯的电解液中形成的以有机组分为主的非均匀CEI不利于阻碍电解液持续分解，导致正极颗粒出现大量的晶间裂纹和结构相变，因此Li||NCM811全电池循环200圈后容量保持率仅有72.2%。然而，通过将碳酸乙烯酯替换为氟代碳酸乙烯酯，成功在正极材料表面诱导形成了以氟化锂晶粒为主的富无机CEI，有效抑制了电解液持续分解，缓解了晶间裂纹以及结构相变问题，全电池容量保持率提升到90%。冷冻电镜在CEI微观结构表征中的成功应用对于设计更高能量密度、更稳定的锂金属电池具有重要的意义。

Lithium metal batteries hold tremendous potential for applications in electric vehicles, portable electronic devices, and large-scale energy storage systems due to their outstanding energy density. However, challenges such as electrolyte side reactions, lithium dendrite growth, and structural degradation of cathode materials impeded the commercialization of lithium metal batteries. Addressing these issues crucially depends on the formation of ideal interphases on both the anode and cathode sides. Therefore, extensive research efforts in recent years have focused on exploring the anode solid electrolyte interphase (SEI) and cathode electrolyte interphase (CEI) in lithium metal batteries. However, due to the limitations of traditional characterization techniques, the understanding of SEI and CEI remains incomplete, and there is still much research needed to improve lithium metal battery performance through rational electrolyte engineering and interface design. In this context, this paper aims to utilize cryogenic electron microscopy (Cryo-EM) technology to achieve detailed characterization of interphases in different lithium metal battery systems and unveil the intrinsic relationships among the electrolyte, anode, cathode, and electrochemical performance. The ultimate goal is to provide more experimental references and theoretical foundations for advancing the practical application of high-energy-density lithium metal batteries.

Firstly, the influence of solvation structure variations in electrolytes on the composition and structure of SEI, and the electrochemical performance of lithium metal anodes was investigated. Three different ether-based electrolytes with varying solvent structures were prepared, using 1,2-Dimethoxyethane as the solvent and bis(2,2,2-trifluoroethyl) ether as the diluent, to achieve low-concentration, high-concentration, and localized high-concentration solvation structures. Cryo-EM characterization revealed that in the low-concentration electrolyte, a mosaic-like SEI structure with randomly distributed Li₂CO₃ grains formed on the lithium metal surface. In the high-concentration electrolyte, a uniform amorphous SEI was observed. In the case of the localized high-concentration electrolyte, a unique dual-layer SEI structure emerged, consisting of an outer crystalline layer and an inner amorphous layer. Furthermore, electrochemical performance analysis indicated that this dual-layer SEI was conducive to enhancing the stability of lithium metal anodes. Specifically, it enabled stable cycling of Li||Cu cells with Coulombic efficiency maintained at around 99% over 1000 cycles and preserved a high-capacity retention rate of 96.5% for Li||NCM523 full cells even after 100 cycles at a cutoff voltage of 4.35 V.

Secondly, a novel electrolyte suitable for high-energy-density lithium metal batteries was developed based on the investigation of solvent structure and SEI. Acetonitrile, known for its excellent solvation and oxidative resistance properties, holds substantial potential as a high-voltage electrolyte solvent. However, its poor reduction stability limited its application in lithium metal batteries. By increasing the lithium salt concentration and introducing 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether (TTE) as a diluent, a rational strategy was employed to regulate the solvent structure and SEI, addressing the compatibility issues between acetonitrile and the lithium metal anode. Cryo-EM characterization of the interface, coupled with theoretical simulations, revealed that in the localized high-concentration acetonitrile-based electrolyte, a uniformly amorphous SEI was formed on the lithium surface, primarily composed of inorganic components. This structure facilitated efficient and stable cycling of lithium metal batteries. Additionally, the electrolyte exhibited high oxidative stability (5.96 V), good wettability, and flame-retardant properties, with Li||Cu cells achieving an average Coulombic efficiency of up to 99.5%.

Thirdly, a simple method was developed to successfully construct a uniform, smooth and dense artificial SEI by dipping lithium metal into the organic solvent triethylamine borane. At atomic resolution scale, Cryo-EM was used to characterize the unique two-layer structure of artificial SEI: the outer layer is an amorphous layer, and the inner layer is a crystal layer containing various lithium borates. This double-layer SEI structure allows rapid Li⁺ flux and can flexibly adapt to volume changes during lithium deposition and stripping, effectively inhibiting lithium dendrite growth. Benefit from this artificial SEI, Li||Li symmetric cells can stably operate for over 700 hours at a current density of 3 mA cm⁻², while Li||LiFePO₄ full cells exhibit an impressive capacity retention of up to 95% after 500 cycles at a 1 C charge/discharge rate.

Finally, utilizing NCM811 cathodes as the subject of investigation, microstructural characterization of CEI derived from commercial carbonate electrolytes was achieved using Cryo-EM. And, the impact of CEI on the stability and electrochemical performance of cathode materials was studied. In electrolytes containing ethylene carbonate the formation of an uneven CEI primarily composed of organic components was observed. This unfavorable CEI hinders the continuous suppression of electrolyte decomposition, leading to the occurrence of numerous intergranular cracks and structural phase transitions in the cathode particles. Consequently, Li||NCM811 full cells exhibited a capacity retention of only 72.2% after 200 cycles. However, by substituting ethylene carbonate with fluoroethylene carbonate, the induction of a predominantly inorganic CEI rich in LiF grains on the cathode material was successfully achieved. This transformation effectively mitigates electrolyte decomposition, alleviating issues related to intergranular cracks and structural phase transitions. As a result, the capacity retention of the full cell improved to 90%. The successful application of Cryo-EM in the microstructural characterization of CEI holds significant promise for the design of more efficient and stable lithium metal batteries.

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