硫化物基全固態鋰電池系統因其具有及良好的導離度、極佳的機械加工性質以及不可燃的特性，被科學家推廣為最具潛力之全固態電池系統。然而，硫化物電解質具有對濕氣敏感度高並會釋放毒性氣體H2S、與正/負極間界面穩定性不佳、電化學視窗窄等問題，如何突破上述困難成為硫化物基全固態電池發展的重要關鍵。因此，本論文共分為三個部分進行深入研究。第一部分對硫化物的濕氣穩定性進行探討，發展了一種新型路易斯鹼性指示劑BBr3並使用11B-NMR的光譜技術，針對硫化物材料之鹼性活性位點進行分析。本工作透過XRD、FT-IR和XPS等檢測技術，驗證其鍵結存在並確認該反應屬於樣品非破壞性的反應，再將硫化物各材料實際釋放毒性氣體H2S生成量進行連結，找出硫化物材料的鹼性強度與H2S生成量之間的關係。第二部分對硫化物與鋰金屬負極間的穩定性，嘗試使用具弱酸性的CO2氣體做為反應物與硫化物鹼性活性位點進行反應，以降低鋰金屬與硫化物之間可能產生的反應機會。本工作透過XPS、In-situ DRIFT、GC-MS、XRD進行深入分析。此外，利用電化學分析技術進行性能確認，證明經過CO2化學吸附的硫化物LPSC能夠有效的提升對鋰金屬之間的穩定性與循環穩定性。最後一項工作中，使用nano-XRF與nano-XAS的技術針對磷酸鋰鐵正極和硫化物電解質LPSC進行分析，並將單一顆粒的LFP與LPSC在微觀下的界面反應以視覺化的方式呈現並透過理論計算探討界面產物，全面性的分析正極與硫化物間的界面反應。上述三項工作分別針對硫化物的濕氣穩定性、與負極之界面穩定性以及與正極之界面穩定性進行探討，透過不同工具的分析，其結果對於未來生產硫化物基全固態電池可有進一步的了解，期許這些結果能加速硫化物基全固態電池的發展與商業化。

Sulfide-based all-solid-state lithium batteries are regarded as the most promising system due to their high ionic conductivity, excellent mechanical properties, and non-flammability, gaining significant attention as the primary focus of development. Nevertheless, sulfide electrolytes encounter challenges such as moisture instability, resulting in the release of toxic H2S gas, poor interface stability with positive and negative electrodes, and a narrow electrochemical window. Overcoming these challenges is crucial to determining the potential rapid commercialization of sulfide-based all-solid-state batteries as the next-generation lithium battery system. Therefore, this thesis will focus on three different parts. In the first part, we focus on investigating the moisture stability of sulfides (LPS, LPSC, LGPS, and Li2S) and proposing a new spectra probe that introduces a new Lewis basic indicator, BBr3, and utilizing 11B-NMR spectroscopy to analyze the strength of Lewis basicity on sulfide active sites. To give an in-depth understanding of the new bonding of S-BBr3, through multiple analytical techniques such as XRD, FT-IR, and XPS study. Moreover, the Lewis basicity of the sulfide electrolyte was correlated with the rate of H2S generation when the electrolyte was exposed to constant moisture atmosphere via the 11B chemical and DFT calculation which opens up a new avenue for exploring the relationship of basicity and moisture stability of the sulfide electrolyte.
In the second part, the interfacial stability between LPSC and lithium metal anodes is discussed. The novel S-CO2 bond is thoroughly analyzed using XPS, in-situ DRIFT, GC-MS, and XRD to confirm that the bonding exists and that the reaction is non-destructive. Further, the electrochemical performance of CO2-treated LPSC was confirmed via Li/Li symmetric cell, EIS measurement, Li/NMC, and Li/LTO to completely study how CO2 can effectively improve stability between lithium metal and LPSC.
In the final part, employing the techniques of nano-XRF and nano-XAS to analyze the lithium iron phosphate cathode and LPSC. Visualization of the microscale interface reaction and oxidation state changes in individual LFP and LPSC particles is conducted, followed by a theoretical calculation to explore potential interface products, providing a comprehensive analysis of the positive electrode and sulfide interface reactions. Thus, these three research topics, which delve into moisture stability, the interface stability between sulfides and the negative electrode, and the interface stability between sulfides and the positive electrode, provide comprehensive insights for future sulfide-based all-solid-state battery production. The hope is that these results will expedite the development and commercialization of sulfide-based all-solid-state batteries.

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