第一原理計算研究LiNi1/3Co1/3Mn1/3O2‧Li2MnO3 材料

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研究生：	范哲軒 Fan, Zhe-Shuan
論文名稱：	第一原理計算研究LiNi1/3Co1/3Mn1/3O2‧Li2MnO3 材料 First Principle Investigation of Li Ni1/3Co1/3Mn1/3O2‧Li2MnO3 Composite
指導教授：	蔡哲正 Tsai, Cho Jen
口試委員:	林居南 Lin, Jiu Nan 俎永熙 Tsu, Robert
學位類別：	碩士 Master
系所名稱：	工學院 - 材料科學工程學系 Materials Science and Engineering
論文出版年：	2012
畢業學年度：	100
語文別：	英文
論文頁數：	66
中文關鍵詞：	鋰電池、第一原理
相關次數：	點閱：2 下載：0
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LiNi1/3Co1/3Mn1/3O2‧Li2MnO3比起其他的鋰電池正極材料有更高的工作電壓與電容量。Li2MnO3和LiNi1/3Co1/3Mn1/3O2若結合成複合材料，Li2MnO3可提供多餘的鋰原子，LiNi1/3Co1/3Mn1/3O2也可提供基本的結構穩定性，是有潛力的電池材料。然而，此種材料的充放電特性與其結構有密切關聯，在此篇文章中，使用第一原理之軟體VASP來探討LiNi1/3Co1/3Mn1/3O2‧Li2MnO3充放電時的特性，實驗數據包含了充電曲線的模擬、鋰離子擴散活化能之計算，LiNi1/3Co1/3Mn1/3O2中的氧空位所造成的影響。結果顯示LiNi1/3Co1/3Mn1/3O2會在鋰原子取出三分之二時體積會有較大的變化，影響了此材料繼續充放電。這點是影響此材料的關鍵。另外，活化能的計算顯示，LiNi1/3Co1/3Mn1/3O2‧Li2MnO3此複合材料在介面的活化能較低(~0.18eV)，因此可推測若兩種材料是以奈米化的程度結合，會有較好的擴散特性，對電池快速充放電有利。本文亦藉由兩種不同比例混合之LiNi1/3Co1/3Mn1/3O2‧Li2MnO3計算，顯示出若LiNi1/3Co1/3Mn1/3O2和Li2MnO3比例為1:1時，體積的變化較小，對循環充放電較為有利。整體來說，LiNi1/3Co1/3Mn1/3O2‧Li2MnO3此複合材料若控制適當的比例與微結構，是有機會取代現今所用的鋰電池材料。

Abstract …………………………………………………………………………….… I
Table of Contents  ………………………………………………………………..… II
Chapter1. Introduction …………………………………….………………………… 1
1.1 Background …………………………………………….………………………. 1
1.2 Lithium Battery Overview ……………………………………………………... 6
1.2.1 Lithiation/delithiation mechanism ………………………………………... 6
1.2.1.1 Intercalation ………………………………………..................... 7
1.2.1.2 Alloying …………………………………………..................... 8
1.2.1.3 Conversion ………...………………………………….................... 9
1.2.2 Electrolyte ………...…………………………………...... 9
Chapter2. Literature Survey ……...………………………………………………… 13
2.1 Layer LiMO2 ………...…………………………………...................... 13
2.2 Li-excess Mn-based layered oxide : Li2MnO3 ………………………… 16
2-3 Li2MnO3．LiMO2 electrodes ………...……………………………………..… 19
2.4 First principle of lithium insertion electrode materials ……………………..… 22
Chapter 3. First Principle Calculation ……………………………………………… 24
3.1 Many-body quantum mechanics ……………………………………………… 24
3.2 Density Functional Theory ……………………………………………….…… 25
3.3 Kohn-Sham Theory ………………………………………...…………….…… 26
3.4 Approximation Method ……………………………...…………….………..… 27
3.4.1 Local Density Approximation …………………………………………...… 27
3.4.2 Generalized Gradient Approximation ………………………………...… 27
3.4.3 Pseudopotential …………………………………………..………………... 28
Chapter4. Computational Procedure ………………………………..……….……... 39
Chapter5. Result and Discussion …………………………………………………… 37
5.1 Site considerations …………………………………………………………..… 37
5.2 Diffusion activation energy ……………………………………………...….… 40
5.3 Voltage vs. capacity curves and volume curves ……….… 46
5.4 Defect energy calculation ……………………………………………………... 61
Chapter6. Conclusion ………………………………………………………………. 63
Reference …………………………………………………………………………… 64

                                

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