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研究生： 王成祐
Ermias - Girma Leggesse
論文名稱： 理論計算於鋰離子電池電解液與電解液添加劑的氧化還原反應
Theoretical Investigations on Redox Reactions of Lithium Ion Battery Electrolyte and Electrolyte Additives
指導教授： 江志強
Jyh-Chiang Jiang
口試委員: 林昇佃
Shawn D. Lin
何嘉仁
Jia-Jen Ho
蔡明剛
Ming-Kang Tsai
郭哲來
Jer-Lai Kuo
學位類別： 博士
Doctor
系所名稱： 工程學院 - 化學工程系
Department of Chemical Engineering
論文出版年： 2013
畢業學年度： 101
語文別： 英文
論文頁數： 172
中文關鍵詞： 添加劑 、密度泛函理論 、鋰離子電池 、氧化分解 、還原分解 、碳酸丙烯酯 、亞硫酸亞乙酯
外文關鍵詞： additive, density functional theory, lithium ion battery, oxidative decomposition, reductive decomposition, propylene carbonate, ethylene sulfite
相關次數： 點閱：594  下載：10 
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  •  上一筆

    • 隨著時代的進步，人們越來越關注能源安全，並且極力發展低碳“乾淨”的能源。其中鋰離子電池因擁有良好的電化學特性而受到廣泛的研究。為了徹底了解鋰離子電池中的運作機制，我們結合模擬計算以及實驗來發展高性能的鋰離子電池。在這篇研究中，我們利用量子化學進行計算，進一步了解鋰離子電池中的運作機制，尤其著重於電解質成分中的氧化還原反應。
    在電解液添加劑的部分，我們選擇亞硫酸乙烯（ES）作為電解質添加劑，使用高精準度的密度泛函理論研究其在真空與溶劑中一個和兩個電子還原分解的過程ES (ES)Li+(PC)n (n=0-2)。在研究中發現，ES經由反應後會變為開環的自由基，並且能穩定的存在於鋰離子中。藉由了解ES, (ES)Li+(PC) 與(ES)Li+(PC)2的還原分解反應，可以瞭解保護固體電解質SEI膜是由Li2SO3, (CH2OSO2Li)2, CH3CH(OSO2Li)CH2OCO2Li所構成。此外，我們還藉由密度泛函理論計算來研究1,3-Propane Sultone (PS) and (PS)Li+(PC)n (n=0-1)的還原分解反應。在氣相中，PS是還原分解熱力學上是不利的。然而PS在大部分溶劑中可能會進行一個以及兩電子的還原反應。PS的溶劑會先一步轉化為PC，而得到穩定的中間體，然後後進行分解，得到一個更穩定的初級自由基（Li2SO3，（CH-CH 2-CH 2-OSO2Li 2）。在最後的產物中，Li2SO3, (CH-CH2-CH2-OSO2Li)2, and Li-C carbides) and (PC-Li(O2S)O(CH2)3)2會形成一個有效的固體電解質SEI膜。
    為了進一步分析在陰極部分的表面膜的形成機制，我們藉由密度泛函理論深入研究碳酸亞丙酯中在鋰鹽(LiClO4, LiBF4, LiPF6 and LiAsF6)中的氧化分解過程，。研究可以發現氧化過後，碳酸亞丙酯中的carbonyl C-O鍵長會縮短，而鄰近的ethereal C-O鍵長會變長，導致自由基丙酮和二氧化碳作為主要的氧化分解產物的形成。初級自由基終止生成polycarbonate, acetone, diketone, 2-(ethan-1-ylium-1-yl)-4-methyl-1, 3-dioxolan-4-ylium and CO2.。由熱力學和動力學的數據顯示，碳酸丙烯酯的氧化分解產物為獨立不同的鋰鹽。然而，碳酸亞丙酯的分解速度常數會受到鋰鹽的影響。基本上，用過渡態理論的速率常數計算，產生的氣體體積的順序是：[PC-CLO4]‾> [PC-BF4]‾> [PC-AsF6]‾> [PC-PF6]‾。然後，我們開發出了高通量虛擬篩選技術，以確定潛在的電解液添加劑源自ES。由6562立體結構不同產生一個虛擬ES的核心結構，通過採用R-基團枚舉計劃來分析鏡像化學。藉由分析分子的性質，例如，前沿分子軌道能量，化學電離勢，電子親和勢，硬度和偶極矩，被選定為描述符。，然後評估潛在的電解液添加劑可以形成在石墨電極上的表面保護膜。

    The increasing concern over energy security and drastic climate change is compelling our world to shift gears toward a low carbon ‘clean’ energy sources. The advance in energy storage technologies, specifically electrochemical energy storage such as lithium ion batteries, will play a fundamental role in the development of intermittent renewable energy sources. A thorough understanding of the important processes occurring in lithium ion battery by using either computational or experimental approach will help to develop batteries with better performance. In this thesis, we leveraged on quantum chemical calculations to improve our understanding of lithium ion battery technology, with particular weight given to the redox reactions of electrolyte components.
    On the electrolyte additive part, the role of ethylene sulfite (ES) as an electrolyte additive for lithium ion batteries is explained by investigating the one and two electron reductive decomposition of ES and (ES)Li+(PC)n (n=0-2), both in vacuum and solvent, with the aid of high level density functional theory calculations. The open chain radical, which is formed as a result of reduction of ES in solvent without first being coordinated with Li+, is further stabilized by dissolved lithium ion. Based on the study on the reductive decomposition of ES, (ES)Li+(PC) and (ES)Li+(PC)2, the major products which are responsible for the formation of protective solid electrolyte interphase film are Li2SO3, (CH2OSO2Li)2, CH3CH(OSO2Li)CH2OCO2Li and ROSO2Li. We have also studied the electroreductive decomposition of 1,3-Propane Sultone (PS) and (PS)Li+(PC)n (n=0-1) with the aid of density functional theory calculations. In the gas phase, the PS reductive decomposition is thermodynamically unfavorable as supported by the positive Gibbs free energy change and the negative gas phase vertical electron affinity values for the addition of electron to give the radical anion intermediate. However, it is possible that PS can undergo one- as well as two-electron reduction processes in bulk solvent. A solvated PS is reduced prior to PC to give a stable intermediate which then undergo decomposition to yield a more stable primary radical.The products from the termination reactions of the primary radical (Li2SO3, (CH-CH2-CH2-OSO2Li)2, and Li-C carbides) and (PC-Li(O2S)O(CH2)3)2 from the reduction of (PC)-Li+( PS) would build up an effective solid electrolyte interphase.
    In order to aid the understand of surface film formation mechanism on the cathode part, we report in-depth mechanistic study on the oxidative decomposition of propylene carbonate in the presence of lithium salts (LiClO4, LiBF4, LiPF6 and LiAsF6) with the help of density functional theory calculations. The shortening of the original carbonyl C-O bond and a lengthening of the adjacent ethereal C-O bonds of propylene carbonate, which occurs as a result of oxidation, leads to the formation of acetone radical and CO2 as a primary oxidative decomposition product. The termination of the primary radical generates polycarbonate, acetone, diketone, 2-(ethan-1-ylium-1-yl)-4-methyl-1, 3-dioxolan-4-ylium and CO2. The thermodynamic and kinetic data show that the major oxidative decomposition products of propylene carbonate are independent of the type of lithium salt. However, the decomposition rate constants of propylene carbonate are highly affected by the lithium salt type. Based on the rate constant calculations using transition state theory, the order of gas volume generation is: [PC-ClO4]‾ > [PC-BF4] ‾ > [PC-AsF6] ‾ > [PC-PF6]‾. We then developed a high throughput virtual screening technique to identify potential electrolyte additive derived from ES. A virtual library consisting of 6562 stereochemically different structures were generated using ES as a core structure by employing R-group enumeration scheme with enhanced stereo. Molecular properties, such as, frontier molecular orbital energies, electron affinity, ionization potential, chemical hardness and dipole moment, were selected as descriptors and calculated relative to ES. The library was then evaluated for a potential electrolyte additive which can form protective surface film on the graphite electrode. Finally to illustrate the potential of the selected additive and hence the screening technique, the reductive decomposition mechanism of the representative molecule was compared with ES.

    Acknowledgments i Abstract iv Table of Contents vii List of Tables x List of Figures xiv List of Scheme xiv Chapter 1 Motivation and Outline - 1 - Chapter 2 Introduction to Lithium Ion Battery…………………………..…...- 6 - 2.1 Lithium Ion Batteries - 8 - 2.2 Lithium Ion Battery Materials - 11 - 2.2.1 Negative Electrodes - 11 - 2.2.2 Positive Electrodes - 14 - 2.2.3 Electrolytes - 17 - 2.2.3.1 Solvents - 18 - 2.2.3.2 Lithium Salts - 20 - 2.2.3.3 Electrolyte Additives - 22 - 2.3 Surface Film Formation On Electrodes In Lithium Ion Batteries - 25 - 2.3.1 Anode-Electrolyte Interface: SEI - 25 - 2.3.2 Cathode-Electrolyte Interface - 28 - Chapter 3 Theoretical Background………………………………………….....- 30 - 3.1 Density Functional Theory - 30 - 3.1.1 Thomas Fermi (TF) Approximation - 31 - 3.1.2 Hohenberg-Kohn Theorems - 32 - 3.1.3 The Kohn-Sham Approach - 33 - 3.2 Exchange Functionals - 34 - 3.2.1 Local Density Approximation - 34 - 3.2.2 Gradient Expansion Approximation - 35 - 3.2.3 Generalized Gradient Approximation - 35 - 3.2.4 Hybrid Functionals - 36 - 3.3 Solvent Effects and Reactivity - 37 - 3.3.1 Continuum Model - 38 - 3.3.2 Self-Consistent Reaction Field Method - 39 - Chapter 4 Reductive Decomposition of Ethylene Sulfite: A Film-Forming Electrolyte Additive In Lithium Ion Batteries - 41 - 4.1 Computational Details - 41 - 4.2 Results and Discussion - 43 - 4.2.1 Reduction Mechanism of ES In Vacuum and Bulk Solvent - 43 - 4.2.2 Li+ Solvation In ES Containing PC Based Electrolyte Solutions - 49 - 4.2.3 The Effect of Salt In One and Two Electron Reduction of ES - 53 - 4.2.4 Reduction Mechanism of (ES)Li+(PC) and (ES)Li+(PC)2 - 63 - 4.3 Conclusions - 68 - Chapter 5 Reductive Decomposition of 1,3-Propane Sultone: SEI Forming Additive in Lithium-Ion Batteries - 70 - 5.1 Computational Details - 71 - 5.2 Results and Discussion - 72 - 5.2.1 Reductive Dissociation of PS in Vacuum and Bulk Solvent - 72 - 5.2.2 The Effect of Salt in The Reductive Decomposition of PS - 78 - 5.2.3 Reductive Decomposition of (PC)-Li+(PS) - 83 - 5.3 Conclusion - 91 - Chapter 6 Oxidative Decomposition of Propylene Carbonate in Lithium Ion Batteries - 92 - 6.1 Computational Details - 94 - 6.2 Results and Discussion - 95 - 6.2.1 Thermodynamic Oxidation Potentials of PC-Anion Complexes - 95 - 6.2.2 Oxidative Decomposition Mechanism For PC-PF6‾, PC-BF4‾, PC-AsF6‾ and PC-ClO4‾ ………………………………………………………………..- 98 - 6.2.3 Possible Termination Pathways For the Radical Cation - 108 - 6.3 Conclusion - 114 - Chapter 7 Virtual High-Throughput Screening of Sulfur Based Electrolyte Additives - 115 - 7.1 Computational Details - 117 - 7.2 Results and Discussion - 119 - 7.2.1 Screening of Lead Structures - 119 - 7.2.2 Comparison of Reduction Mechanism Of PDO And ES - 125 - 7.3 Conclusions - 129 - Chapter 8 Conclusions - 131 - Appendices …………………………………………………………………...…..-158-

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