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研究生：	林哲安 Lin, Che-An
論文名稱：	氧化物全固態鋰電池：計算熱力學輔助材料設計與電場輔助燒結製程 Computational thermodynamics-guided materials design and field-assisted sintering technology for oxide-based all-solid-state Li batteries
指導教授：	林士剛 Lin, Shih-Kang
共同指導教授:	邱繼正 Chiu, Chi-Chen
學位類別：	博士 Doctor
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：	2023
畢業學年度：	111
語文別：	英文
論文頁數：	133
中文關鍵詞：	第一原理計算、熱力學、氧化物全固態鋰電池、高能量密度正極、電場輔助燒結、界面設計
外文關鍵詞：	first-principles calculation, thermodynamics, oxide-based all-solid-state Li batteries, high energy density cathode, FAST/SPS, interface design
ORCID：	0000-0002-0833-5345
相關次數：	點閱：71 下載：0
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氧化物全固態電池的高安全性及電容量使其成為適合未來電動車或儲能相關技術使用的電池。氧化物全固態電池主要分為三個部分，複合正極、電解質及負極，而本研究專注於複合正極部分的材料設計。在固態電池中為了提高活性材的厚度進而提升電池的能量密度，人們通常將正極和電解質粉末混合製成複合正極。氧化物粉末的結合需要透過燒結製成。氧化物電解質通常需要高溫(大於1000 °C)和長時間(數小時)的燒結才能夠達到足夠的離子導性，但是目前的商用正極材料無法承受如此高溫和長時間的燒結製成。除了正極本身的耐熱性之外，正極與電解質界面也是目前氧化物複合正極發展的瓶頸之一。電解質與正極之間沒有好的接合或是於界面生成低鋰離子導性或無法鈍化界面反應的界面層均會造成很高的界面阻抗。除了鋰離子傳輸之外，正極材料本身的電容量及循環穩定性對於複合正極的能量密度和壽命也有很大的影響。本研究使用第一原理計算和熱力學相穩定性分析進行氧化物複合正極中的正極材料及正極/電解質界面的材料設計來增加複合正極的能量密度並且解決界面問題。
正極材料方面，本研究分別針對高電容量的層狀正極材料進行成分設計及高電壓的尖晶石正極進行摻雜元素的設計。層狀正極主要針對不含鈷、高電壓、高結構穩定性做過度金屬組成的設計。經由計算設計出的(Ni, Mn, Fe)系統比起目前常見的(Ni, Mn, Co)(NMC)系統除了因為不含鈷而成本較低之外，還有工作電壓較高和脫鋰後穩定性較佳等優點。而尖晶石正極的部分則是對LiNi0.5Mn1.5O4 (LNMO)正極材料做摻雜元素的篩選。除了選出能夠穩定disordered LNMO相的摻雜元素之外，經由理論計算找出實驗上較難解釋的摻雜元素穩定disordered結構的機制。
電極/電解質界面方面，本研究進行藉由摻雜引發電極/電解質界面反應生成界面保護層的材料設計。為了防止正極材料在燒結過程中熱分解，本研究以電場輔助燒結(FAST/SPS)來進行電解質及複合正極的燒結。在電場輔助燒結的部分進行了燒結前熱處理及燒結時施加不同壓力的研究。發現對Li0.33La0.55TiO3 (LLTO)電解質而言，燒結前的熱處理能夠去除表面雜質並且幫助燒結，而燒結後的導離子性則會隨著施加壓力增加而變高。在複合正極界面設計，本研究使用LNMO正極和LLTO電解質進行研究。藉由計算摻雜過的LNMO和LLTO之間的界面反應，能夠生成保護層的元素即能夠被篩選出來並且進行實驗驗證。計算找出摻雜Al能夠在LNMO和LLTO間生成LiAl5O8的保護層。實驗驗證證實Al摻雜確實能夠幫助LNMO/LLTO複合正極燒結，並且於界面生成的保護層在充電過後能夠保護LLTO。本研究在這部分展示了藉由摻雜使電擊/電解質界面生成保護層的材料設計概念，並且以理論計算進行較有效率的材料設計，避免耗時的實驗試誤法。

Oxide-based all-solid-state Li batteries (ASSLiB) are promising energy storage devices for future battery applications, such as electric vehicles, because of their high energy density and high safety. This work focused one the cathode material and the cathode/electrolyte interface. One of the main problems in oxide-based ASSLiB fabrication is the sintering of composite cathode. To increase the usable depth of active material, people fabricate composite cathode through sintering the mixture of cathode and electrolyte powders. However, the thermal stability of cathode materials is often insufficient to withstand the sintering temperature (>1000 °C) and dwell time of conventional sintering for oxide electrolyte. The contact between particles and the interfacial stability are also essential in a composite cathode. Lack of contact between particles and unwanted interfacial reactions lead to high interfacial impedance. Other than cathode/electrolyte interface, the capacity and the stability of cathode materials are also important for pursuing high energy density. Materials design based on first principles calculation and thermodynamics was carried out for solving the cathode durability and cathode/electrolyte interfacial stability problems.
For cathode materials, a composition design and a dopant design were done for high energy density layered cathode material and spinel cathode material, respectively. A composition design for high-voltage stable Co-free layered cathode material was performed through calculating the effects of individual element on oxygen stability, voltage, and phase stability. The trend of combining of elements was calculated to obtain the final composition with good stability and high voltage. A dopant design for stabilizing disordered LiNi0.5Mn1.5O4 (LNMO) was carried out through calculating the mechanism of dopants stabilizing the disordered structure and the ordered-to-disordered reaction energy in each doped system. Stable dopants and their preferred doping sites were obtained by phase stability evaluation. In this part, the mechanism of dopant stabilizing disordered LNMO was revealed, and the dopants for stabilizing disordered LNMO were suggested.
As for cathode/electrolyte interface, a low-temperature sintering technique through field-assisted sintering technology/spark plasma sintering (FAST/SPS) and an interface design of in situ forming protective layer were performed for LNMO/Li0.33La0.55TiO3 (LLTO) composite cathode. The sintering temperature of LLTO was reduced through applying large mechanical pressure during sintering, and the processing time was decreased through current induced Joule heating. The effect of thermal pretreatment for surface impurities removal and applied mechanical pressure on LLTO FAST/SPS sintering were also investigated. Interfacial reaction between LNMO and LLTO which provides driving force for chemical bond formation was induced through doping in LNMO. Suitable dopant that can form stable interphase was selected through computation screening. The interfacial reactions between doped LNMO and LLTO were calculated to obtain the suitable dopant that can form a protective layer to prevent LLTO degradation during delithiation. Al was suggested to be the suitable dopant that can form LiAl5O8 as a protective layer between LNMO and LLTO. The Al-doped LNMO/LLTO composite cathode was sintered through FAST/SPS. A LiAl5O8 interface layer was successfully formed through annealing, and it was proven to be beneficial for LNMO/LLTO interfacial stability after delithiation. Computation-guided materials designs for cathode materials and composite cathode interface were performed in this work.

摘要	I
ABSTRACT	II
Acknowledgement	IV
Table of Contents	V
List of Tables	VIII
List of Figures	IX
Chapter 1.	BACKGROUND	1
1.	Li-ion batteries	1
1.1.	Cathode materials	2
1.2.	Anode materials	8
1.3.	Electrolytes and Separators	9
2.	All-solid-state Li batteries	10
2.1.	Oxide-based all-solid-state Li batteries	12
2.2.	Interfacial issues in oxide-based all-solid-state batteries	13
2.3.	Current solutions for interfacial issues in oxide-based composite cathodes	16
3.	First principles calculation and computational thermodynamics	19
3.1.	Theory	19
3.2.	Computational thermodynamics	20
4.	Computational materials design for all-solid-state Li batteries	21
4.1.	Composition design for electrode material	22
4.2.	Dopant design for electrode material	23
4.3.	Interface design for ASSB	23
Chapter 2.	COMPUTATIONAL DESIGN OF CATHODE MATERIALS	27
1.	Composition design－Computation design of high-voltage Co-free layered cathode material	27
1.1.	Introduction	27
1.2.	Method	29
1.2.1.	First principles calculation	29
1.2.2.	Correction terms for formation energy calculations involving DFT+U method	29
1.3.	Results and discussion	33
1.3.1.	Element effect on oxygen stability	33
1.3.2.	Element effect on voltage	37
1.3.3.	Design and phase stability evaluation of high voltage compositions	39
1.3.4.	Structural stability analysis	43
1.4.	Conclusion	45
2.	Dopant design－Stabilizing disordered LNMO cathode material by doping	46
2.1.	Introduction	46
2.2.	Method	47
2.3.	Results and discussion	48
2.3.1.	Doping stability in LNMO	48
2.3.2.	Effects of doping in ordered LNMO	51
2.3.3.	Mechanism of disordered structure stabilization	53
2.4.	Conclusion	58
Chapter 3.	DESIGN OF IN SITU FORMED PROTECTIVE LAYER IN LNMO/LLTO COMPOSITE CATHODE	59
1.	Interface design－Computational screening for dopant inducing in situ formation of protective layer between LNMO and LLTO	59
1.1.	Introduction	59
1.2.	Method	60
1.3.	Results and discussion	60
1.3.1.	Pristine LNMO/LLTO interfacial reaction before and after charging	60
1.3.2.	Doped LNMO/LLTO interfacial reaction	62
1.3.3.	Stability and properties of Li containing interphases	63
1.4.	Conclusion	66
2.	Field-assisted LLTO low-temperature sintering	67
2.1.	Introduction	67
2.2.	Method	68
2.2.1.	Powder preparation	68
2.2.2.	Characterization	68
2.2.3.	Pellet sintering	69
2.2.4.	Ionic conductivity measurement	71
2.3.	Results and discussion	71
2.3.1.	Effects of thermal pretreatment on LLTO particle morphology and total ionic conductivity	71
2.3.2.	Investigation of surface impurities and thermal pretreatment influence on LLTO surface	73
2.3.3.	Impact of applying mechanical pressure during sintering	76
2.3.4.	Phase analysis for pressure-assisted sintered LLTO	82
2.4.	Conclusion	83
3.	Experimental verification for dopant-induced in situ interphase formation	84
3.1.	Introduction	84
3.2.	Method	84
3.2.1.	Powder preparation	84
3.2.2.	Dilatometry analysis	85
3.2.3.	Composite cathode pellet preparation	85
3.2.4.	Delithiated composite cathode preparation	85
3.2.5.	Material characterization	85
3.2.6.	Impedance analysis	86
3.3.	Results and discussion	86
3.3.1.	LNMO powder synthesis and pristine LNMO/LLTO and Al-doped LNMO/LLTO dilatometry analysis	86
3.3.2.	Microstructure and phase analyses for as-sintered and annealed pristine LNMO/LLTO and Al-doped LNMO/LLTO	88
3.3.3.	Impedance analysis	95
3.3.4.	Interfacial stability of pristine LNMO/LLTO and Al-doped LNMO/LLTO after high-potential aging	99
3.4.	Conclusion	102
Chapter 4.	REFERENCES	103
Chapter 5.	APPENDIX	123
1.	Abbreviation Table	123
2.	FAST/SPS experiment setup	124
3.	Computation for in situ forming a protective layer in LTO/LLTO composite anode	124
4.	Computation for in situ forming a separator between LNMO cathode and LTO anode	130
5.	Procedure of computation-guided materials design and outlook	132
                                    

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