鋰電池行業迅速擴張，主導了便攜式消費電子設備的電力行業。自從開發第一個鋰離子電池以來，對各種陽極，陰極和電解質材料進行了廣泛的研究。在鋰離子電池的負極和正極中，固體電解質相（SEI）的形成與可逆鋰嵌入/脫嵌相互競爭，影響電池在幾個週期內的容量。在這項工作中，我們專注於電解質/陰極部分的穩定性和電解液與陰極之間的反應性。我們已經研究了使用分子動力學和量子化學計算的設計鹽LiBTNBT(bis(trifluoroborane)-5-nitro-2-(trifluoromethyl)-benzimidazolide )在碳酸亞乙酯（EC）與碳酸二乙酯（DEC）中的穩定性和反應性。我們建立了一個系統為1個LiBTNTB，7個碳酸亞乙酯和4個碳酸二乙酯分子的11.8A立方體，並且在所有三個方向上施加了周期性邊界條件。在陽極部分，我們發現EC與Li離子強度相關，並分解成碳酸根離子和乙烯。此外，我們使用量子化學計算討論了碳酸亞乙酯與設計的鋰鹽的雙電子還原分解機理。在陰極部分，除上述電解質系統外，系統地討論了新型陰極材料L1L0.2N0.2M0.6O2對電解質分解性質的影響。對於這部分，我們考慮了陰極系統的80％脫鋰狀態和完全鋰化狀態。在80％脫鋰狀態下，我們發現陰極表面變得不穩定，並顯示出擴散到電解質中的氧氣析出。用ZrO2塗佈陰極材料可以解決表面氧的產生和從L1L0.2N0.2M0.6O2擴散到電解質中。

The lithium battery industry has expanded rapidly and dominates the power industry of portable consumer electronic equipment. Extensive research has been conducted on various anode, cathode and electrolyte materials since the development of the first lithium ion battery. The formation of solid-electrolyte interphase (SEI) in the negative and positive electrodes of lithium ion batteries competes with reversible lithium intercalation/deintercalation affecting the capacity of the battery over several cycles. In this work, we focus on the stability of electrolyte/cathode part and reactivity between electrolyte and cathode. We have investigated the stability and reactivity of designed salt LiBTNBT ( bis(trifluoroborane)-5-nitro-2-(trifluoromethyl)-benzimidazolide ) in Ethylene carbonate (EC) : Diethyl carbonate (DEC) using molecular dynamics and quantum chemical calculations. The cubic box of 11.8 Å with a total number of 1 LiBTNTB, 7EC and 4DEC molecules was built and periodic boundary conditions were applied in all three directions. In anode part, we found that EC coordinates with the Li ion strongly and decomposes into CO32- and C2H4. Furthermore, the two-electron reductive decomposition mechanism of EC with the designed Li salt have been discussed using quantum chemical calculations. In the cathode part, in addition to the electrolyte system outlined above, the influence of new cathode material, L1L0.2N0.2M0.6O2, on the decomposition nature of the electrolytes have been discussed systematically. For this part, we have considered 80% delithiation state and fully lithiation state of the cathode system. In 80% delithiation state, we found that the cathode surface became unstable and showed oxygen evolution whcih diffused into the electrolyte. Coating the cathode material with ZrO2 could solve the surface oxygen generation and diffusion to the electrolyte from L1L0.2N0.2M0.6O2.

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