從量子與第一原理分子動力學了解鋰離子電池的電解質特性

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研究生：	Hailemariam Hailemariam Kassa Bezabh
論文名稱：	從量子與第一原理分子動力學了解鋰離子電池的電解質特性 Understanding electrolyte property of lithium-ion battery from quantum and ab initio molecular dynamics
指導教授：	黃炳照 BING-JOE HWANG 蘇威年 WEI-NIEN SU
口試委員:	黃炳照 BING-JOE HWANG 蘇威年 WEI-NIEN SU 吳溪煌 SHE-HUANG WU 郭錦龍 Chin-Lung Kuo 吳恆良 Heng-Liang Wu 江志強 Jyh-Chiang Jiang
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：	2021
畢業學年度：	109
語文別：	英文
論文頁數：	170
中文關鍵詞：	關鍵字、電解質、吸附能、溶劑能、傳輸性能、相穩定性、氧化穩定性、雙摻雜、空氣穩定性、缺陷能量、第一原理分子動力學（AIMD）、密度泛函理論（DFT）
外文關鍵詞：	Solvation energy, Oxidation stability, Dual-dopant, Defect energy, Ab initio molecular dynamics (AIMD), Density functional theory (DFT)
相關次數：	點閱：268 下載：0
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高能量密度和安全性是開發下一代存儲材料的關鍵因素。為了滿足這些要求，鋰金屬被認為是鋰金屬電池中最有希望的負極材料，因為它的最高理論容量（3860 mAh/g）和最低還原電位（-3.04 V）對Li / Li +（V）。為了實現鋰金屬可充電二次電池，付出了令人難以置信的努力，並且已經取得了顯著的進展。然而，金屬鋰的反應性以及高壓陰極材料的催化性質極大地阻礙了它們的實際應用。鋰電池中的電解質研究表明，電解質的化學成分會極大地影響電池性能，進而導致無限的體積膨脹、電解質分解、隔膜滲透和電池短路。為了克服這些問題，在這項工作中，對液體電解質中實施了新的策略，例如穩定的SEI層形成添加劑、溶劑比例改性和氟化醚基電解質。還詳細理解了電解液和鋰陽極表面電解液的化學性質。此外，引入固態電解質也被認為是解決液態電解質中存在的問題的替代解決方案，此方法可以提供安全性，穩定性和高耐壓性。在這項工作中還重點研究了基於石榴石的電解質（LLZO）的固態，以解決水分/空氣穩定性並增強離子傳導性。為了實現這些目標，應用了量子和全始算分子動力學（AIMD）和試驗技術。
我們的策略可減少安全性的問題，提供空氣/水分的穩定性並提高工作電壓，並滿足存儲材料的要求，從而使其易於擴大規模，提高安全性以及通往潛在市場的手段，從而在電動汽車和電網儲能中獲得廣泛認可。
在我們的第一項工作中，報告了溶劑化結構對少量Li +氟代碳酸亞乙酯（FEC）/碳酸亞乙酯(EC)n, Li+(EC)n (n=1-4)，然後使用密度泛函理論（DFT）設計濃縮的Li+FEC(EC)n(PF6-) (n=0-3)電解質。儘管Li+(EC)4的溶合能是理論計算中最低的團簇，但團簇的穩定性不能完全由溶合能決定，因此，吉布斯自由能團簇預測了在溶劑化結構中形成的最有利的團簇，發現Li+(EC) 4團簇是最穩定的結構。儘管稀溶液和濃電解質中純碳酸亞乙酯溶劑化的Li+離子物種的吉布斯自由能簇更穩定，但純碳酸亞乙酯溶劑化的Li +離子物種對Li +的吸附能陽極表面比碳酸亞乙酯和氟代碳酸亞乙酯共溶的Li +離子弱在稀釋和濃縮電解質中都可以使用。Li+FEC(EC)3和Li+FEC(EC)2PF6-稀釋和濃縮電解質也分別在鋰陽極表面上占主導地位。與不含陰離子的吸附物質相比，建議濃縮電解質中富陰離子的吸附物質，可分解形成更好的SEI，可以穩定鋰陽極。
第二項工作重點於在FEC：TTE：EMC（以體積比為3：5：2）中以1 M LiPF6溶液開發含氟電解質的不易燃和高壓耐受性，以解決實際中引起的相不穩定性在1 M LiPF6中與FEC：TTE（按體積比為3：7）進行比較。選擇碳酸乙基甲酯（EMC）來解決相不穩定性。通過包含碳酸乙基甲酯，可以大大提高LiPF6中TTE的溶劑化能，並提高熱力學穩定性。在新設計的電解液中添加EMC（FEC：TTE：EMC中的1 M LiPF6（體積比為3：5：2））後，溶劑化結構從Li+(FEC)2(PF6-) to Li+(FEC)(EMC)(PF6-)並通過拉曼光譜法證實。正如理論和實驗技術所證實的，改進的電解質中Li +的轉移數也明顯增加。另外，新設計的電解質表現出大於5.3 V（vs. Li / Li +）的高氧化電勢，並顯著提高了Li || Li對稱電池中Li +的轉移數。分解後的電解液可為LIB的實際應用提供具有高氧化電位的穩定相。
在最後的工作中，由於鋰離子電池（LIB）中有機電解質的化學不穩定性和安全性問題，固態石榴石（Li7La3Zr2O12）電解質目前是克服顯著問題的有前途的候選。然而，Li7La3Zr2O12的離子電導率仍然低於常見的電解質，並且在暴露於空氣中的Li+ / H +離子交換也阻礙了實際應用。因此引入了一種雙摻雜策略，通過使用Li(7-3x-y)Al3xLa3NbyZr2 yO12化學計量法，通過用Al + 3替代Li +和用Nb + 5替代Zr + 4來改善LIB和減少Li + / H +離子交換。Li6.42Al0.16La3Nb0.1Zr1.9O12 ((Al, Nb)-LLZO)立方結構的組成是在x = 0.16和y = 0.1時具有低活化能（0.216 eV）和高Li +遷移率的情況下實現的。 (Al, Nb)-LLZO的離子電導率達到4.16×10-3 S cm-1，比未摻雜的LLZO離子電導率還要好。另外， (Al, Nb)-LLZO幾乎不與潮濕空氣反應，而未摻雜的-LLZO容易反應並形成熱力學穩定。石榴石表面的雜質（LiOH，Li2CO3）在製備和暴露於空氣中（7天）的實驗性特徵也是如此。未摻雜對潮濕空氣的穩定性較差，而發現低雜質的 (Al, Nb)-LLZO具有較低的界面電阻。

High energy density and safety are the key parameters for the development of
next-generation storage materials. In fulfilling these requirements lithium metal is considered the most promising anode material in lithium metal battery due to its highest theoretical capacity (3860 mAh/g) and lowest reduction potential (-3.04 V) vs Li/Li+ (V). To realize lithium metal rechargeable secondary battery, incredible efforts are employed and notable progress has been made. However, the reactivity of metallic lithium as well as the catalytic nature of high-voltage cathode materials largely prevents their practical application. Electrolytes in lithium-based battery cells have shown that the chemical composition of electrolytes extremely affects the cell performance that induces infinite volume expansion, electrolyte decomposition, penetration of separator, and short-circuiting cell. To overcome these issues, in this work, new strategies in liquid electrolytes such as stable SEI layer forming additives, solvent ratio modification, and fluorinated ether-based electrolytes are implemented. Understanding the chemistry of the electrolyte in bulk and on the Li-anode surface also explores in detail. Besides, the introduction of solid-state electrolytes is also considered as the alternative solution for the issues that exist in liquid electrolytes which can offer safety, stability, and high voltage tolerance. This work also emphasizes solid-state specifically on the garnet based electrolyte(LLZO) to address moisture/air stability and enhance ionic conductivity. To achieve these aims, quantum and ab initio molecular dynamics (AIMD) and experimental techniques were applied. Our strategy allows us to alleviate the safety issue, air/moisture stability and enhance the operating voltage, and meets storage materials to gain widespread acceptance in electric vehicles and grid energy storage, as a result of its simplicity to scale up, increase safety, and a means to the potential market.
In our first work, we report the effect of solvation structure on bulk electrolyte and adsorbed species on the Li-anode surface of diluted [Li+ fluoroethylene carbonate (FEC)/ethylene carbonate(EC)n, Li+(EC) n (n=1-4)], and concentrated (Li+FEC(EC)n(PF6-) (n=0-3) electrolyte design using density functional theory (DFT). Although the solvation energy of Li+(EC)4 is the lowest one among the calculated clusters the stability of the clusters cannot be exactly determined by the solvation energy. Hence, Gibbs free energy cluster predicts the most favored cluster formed in the solvation structure and it is found that Li+(EC)4 cluster is the most stable structure in the bulk phase of the diluted electrolyte. Though the Gibbs free energy cluster of pure EC solvated Li+-ion species in both dilute and concentrated electrolytes in bulk solution is more stable, the adsorption energy of pure EC-solvated Li+-ion species on Li+-anode surface was found weaker than EC and FEC co-solvated Li+-ion species in both diluted and concentrated electrolytes. Li+FEC(EC)3 and Li+FEC(EC)2PF-6 diluted and concentrated electrolyte, respectively also found the dominant species on the Li-anode surface. The decomposition of the anion-rich adsorbed species in the concentrated electrolyte is suggested to form a better SEI to stabilize Li-anode compared to anion-free adsorbed species.
The second work is focused on the development of non-flammable and high-voltage tolerance of fluorine-containing electrolytes in 1 M LiPF6 in FEC: TTE: EMC (3:5:2 by vol. ratio) to resolve phase separation that causes in practical applications and made the comparison with FEC: TTE (3:7, by vol. ratio) in 1 M LiPF6. Ethyl methyl carbonate (EMC) is selected to resolve the phase separation. The solvation energy of TTE in LiPF6 can be greatly increased by the inclusion of EMC and achieve improved thermodynamic stability. Upon adding EMC in the newly designed electrolyte (1 M LiPF6 in FEC: TTE: EMC (3:5:2 by vol. ratio)), the solvation structure is altered from Li+(FEC)2(PF6-) to Li+(FEC)(EMC)(PF6-) and confirmed by Raman spectroscopy result. The transference number of Li+ in the improved electrolyte also evidently increases, as confirmed both theoretically and experimentally techniques. In addition, the new designed electrolyte exhibits high oxidation potential > 5.3 V (vs. Li/Li+) and significantly enhances the transference number of Li+ in Li||Li symmetric cell. The devolved electrolyte offers a stable phase with high oxidation potential for LIB’s practical application.
In the final work, owing to the chemical instability and safety problem of organic electrolytes in a lithium-ion battery(LIB), a solid-state electrolyte such as garnet base (Li7La3Zr2O12) electrolyte is currently a promising candidate to overcome the notable problems. However, the ionic conductivity of Li7La3Zr2O12 remains lower than conventional electrolytes, and Li+/H+ ion-exchange during air exposure also hinders practical application. Introduced a dual-dopant strategy to improve LIB and to reduce the Li+/H+ ion exchange through replacing of Li+ with Al+3, and Zr+4 with Nb+5, using Li(7-3x-y)Al3xLa3NbyZr2yO12 stoichiometry The optimal composition of Li6.42Al0.16La3Nb0.1Zr1.9O12 ((Al, Nb)-LLZO) cubic structure is achieved with low activation energy (0.216 eV) and high Li+ mobility at x = 0.16 and y = 0.1. Ionic conductivity of the (Al, Nb)-LLZO) is achieved 4.16  10-3 S cm-1 which is one order greater than the undoped-LLZO. Additionally, (Al, Nb)-LLZO hardly reacts with humid air while undoped-LLZO is readily reacted and forms thermodynamically stable. Impurities (LiOH, Li2CO3) on the surface of garnet are also characterizing experimentally as prepared and after exposure to air (7-day). The undoped has poor stability against the humid air whereas (Al, Nb)-LLZO found low impurity provides low interfacial resistance.

中文摘要    i
Abstract    v
Acknowledgment    ix
Table of contents    xi
Index of figures    xv
Index of tables    xxi
Index of units and abbreviations    xxiii
Chapter 1: Introduction    1
1 Background of the study    1
2 Lithium rechargeable battery    3
3 Working principle of secondary battery:    4
4 Electrolyte    6
4.1 Liquid electrolyte    7
4.2 All solid-state electrolyte(ASSE)    13
5 Solid electrolyte interface (SEI)    14
Chapter 2: Challenges and approach to alleviating issues in lithium-ion battery    17
1 Issues in lithium metal batteries    17
2 Approach to mitigating the issues in lithium metal battery    18
2.1 Electrolyte additives    19
2.2 Concentrated electrolyte    22
2.3 Diluent high concentrated electrolyte    26
3 All solid -state electrolyte (ASSE)    30
3.1 Garnet type solid-state electrolyte    30
4 Motivation and objectives of the study    32
4.1 Motivation    32
4.2 Objectives of the study    33
Chapter 3: Theoretical background and methods    35
1 Introduction    35
2 Born-Oppenheimer approximation    35
3 Density functional theory    37
3.1 Thomas-Fermi-Dirac model    37
3.2 Hohenberg-Kohn theory    38
3.3 Kohn-Sham Ansatz    39
4 Approximations to the exchange-correlation functional    41
4.1 Local density approximation(LDA)    41
4.2 Generalized gradient approximation (GGA)    42
5 Hybrid functional    43
5.1 PBE0 functional    44
5.2 B3LYP    44
6 Ab initio molecular dynamics (AIMD)    46
7 Theoretical and experimental details    46
7.1 Quantum calculation    46
7.2. AIMD for liquid electrolyte    49
7.3 AIMD for a solid-state electrolyte    52
7.4 Experimental details    54
Chapter 4: Roles of film-forming additives in diluted and concentrated electrolytes for Lithium metal batteries: a density functional theory-based approach    57
1 Introduction    57
2 Result and discussion    59
2.1. Estimation of electrochemical potential    59
2.2. Li+-ion solvation in diluted electrolytes    60
2.4. Calculation of adsorption energy    66
3 Summary    70
Chapter 5: Bridging role of ethyl methyl carbonate in fluorinated electrolyte on ionic transport and phase stability for lithium-ion batteries    71
1 Introduction    71
2 Results and Discussion    73
2.1 Solvation structure    79
2.2 Raman spectroscopy measurements    83
2.3 Temperature effect on pair correlation    84
2.4 Transport properties    86
3. Summary    89
Chapter 6: Dual-doping effects to boost lithium-ion mobility and air stability in the garnet based Li7La3Zr2O12 electrolyte    91
1 Introduction    91
2 Result and discussion    93
2.1 Dopant stability    93
2.2 Activation energy    94
2.3. Lithium distribution    97
2.4 Air stability    99
3 Summary    105
Chapter 7: Conclusion and future outlook    107
1 Conclusions    107
2 Future outlook    108
Reference    111
List of publication    139
Conference presentation    140

                                

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全文公開日期 2026/02/05 (校內網路)
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全文公開日期 2026/02/05 (國家圖書館：臺灣博碩士論文系統)

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