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研究生： 陳奎希
Chen, Kuei-Hsi
論文名稱： 以第一原理探討Na3V2(PO4)2F3為正極之鈉鋰離子混合電池穩定結構及電化學性質
An ab initio study on the structural and electrochemical properties of Na3V2(PO4)2F3 as cathode materials for hybrid-ion batteries
指導教授： 林士剛
Lin, Shih-kang
學位類別： 碩士
Master
系所名稱： 工學院 - 材料科學及工程學系
Department of Materials Science and Engineering
論文出版年： 2020
畢業學年度： 108
語文別： 英文
論文頁數： 160
中文關鍵詞： Na3V2(PO4)2F3正極材料 、混合離子電池 、結構優化 、第一原理計算
外文關鍵詞： Na3V2(PO4)2F3, high voltage cathode, sodium-ion batteries (NIBs), hybrid-ion batteries (HIBs), structure optimization, ab-initio study
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    • Na3V2(PO4)2F3是磷酸氟釩鈉家族的其中一種，因為相對高的平均工作電壓（約為3.9 V）和良好的循環穩定性近年來被認為是鈉離子電池和鈉鋰混合離子電池中有潛力的正極材料。鈉離子電池和鈉鋰混和離子電池這些後鋰離子電池以相對低成本的鈉基正極取代傳統鋰基正極，可以有效減少對鋰礦的依賴並解決鋰礦日益不足而導致成本飆漲的問題。在本研究中，首先我們基於過去臨場實驗文獻中所觀察到的相轉變現象，利用第一原理計算方式來了解過去文獻中眾說紛紜的充放電反應機制，以生成能的角度分析在平衡狀態下的穩定結構和非穩定結構。再來探討不同比例的鈉和鋰離子在Na3V2(PO4)2F3正極的情況，觀察正極中相對離子濃度對於電化學表現和結構的影響。我們以熱力學靜態計算的方式，研究實驗上不容易觀測到的平衡狀態下究竟為穩定單相或是可能的兩相共存，並且進一步預測在鈉鋰混合離子電池中的最佳可能反應路徑。本研究以了解複雜的離子傾向嵌入位置、結構轉變和電化學特性為目標。

    Na3V2(PO4)2F3, one type of sodium vanadium fluorophosphates, is considered as a promising cathode material for NIBs and Na/Li HIBs owing to their low cost, cycling stability, and high working potentials. In this work, the stoichiometric NaxV2(PO4)2F3 with various initial symmetry structures observed from the previous in-operando studies have been successfully modeled and optimized by means of first principles calculations. Similar study has not been carried out so far due to the complicated phase transformation during cycling, and there are many different opinions on the cycling mechanism of this cathode material no matter used in NIBs and HIBs. Furthermore, the optimistic models of Na3V2(PO4)2F3 are investigated with different ratios of Na and Li to observe whether the relative concentration in the host material would affect the electrochemical performance. This work is aimed to provide a better understanding of the stable phase in the equilibrium state under different state of charge (SoC) and electrochemical properties on the complex Na3V2(PO4)2F3 structure in both NIBs and HIBs.

    中文摘要 I Abstract II Acknowledgements III Table of Contents IV List of Tables VI List of Figures VII Chapter 1 Introduction 1 Chapter 2 Literature Review 4 2.1 From Li-ion batteries to Na-ion batteries 4 2.2 Hybrid Na/Li-ions batteries 8 2.3 Anode materials 11 2.4 Electrolytes 15 2.5 Cathode materials 16 2.5.1 Transition metal oxides 17 2.5.2 Transition metal fluoride 20 2.5.3 Polyanion Compounds 21 2.6 Na3V2(PO4)2F3 cathode materials 37 2.6.1 Crystal structures of Na3V2(PO4)2F3 and structural evolution 38 2.6.2 Cycling mechanism in sodium-ion and hybrid-ion batteries with Na3V2(PO4)2F3 cathode 45 2.6.3 Reaction mechanism in sodium-ion and hybrid-ion batteries with Na3V2(PO4)2F3 cathode during cycling 51 2.7 Motivations 54 Chapter 3 Calculation methods 56 3.1 Density functional theory 56 3.2 Hohenberg-Kohn theorem 58 3.3 Kohn-Sham theorem 59 3.4 Exchange correlation functional 61 3.5 LDA+U and GGA+U methods 63 3.6 Self-consistent field calculation method 64 3.7 VASP software calculation functions and parameter settings 66 Chapter 4 Results and Discussions 70 4.1 Atomic-level model building 73 4.1.1 Pristine Na3V2(PO4)2F3 structures 73 4.1.2 Bulk benchmark calculation 78 4.1.3 Discussion of ground state arrangement 86 4.1.4 From Na-based to hybrid cathode 96 4.2 Charge and discharge process simulation 97 4.2.1 Simulation of the first charge with sodium extraction 97 4.2.2 Simulation of the first discharge with hybrid ions insertion 115 Chapter 5 Conclusions 126 Reference 127 Appendix 137 Appendix A 137 Appendix B 147 Appendix C 153 Appendix D 155 Appendix E 159

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