阴离子硫氧化还原与Li1-xNiO2-ySy的结构稳定性:第一性原理研究

doi:10.3866/PKU.WHXB201705041

Abstract

Abstract:

Ni-rich layered oxides are the preferred cathode materials for high-energy-density lithium-ion batteries currently used in electric vehicles. In this paper, we present a systematic first-principles evaluation of the deintercalation process in the Li_1-xNiO_2-yS_y. The partial density of states (PDOS) characters of the electrons near the Fermi level, redox behaviors, and thermal stability have been investigated within the GGA+U scheme. The results show that the introduction of sulfur alleviates the lattice distortion during charging, suppresses nickel migration, and enhances the stability of oxygen according to the contribution of sulfur anion redox to the charge compensation for the overcharged Li_1-xNiO_2-yS_y. This study provides a new insight on improving the stability of Ni-rich cathode materials by tuning of the electrochemical behaviors based on sulfur anion redox.

Key words: Anion doping, Sulfur redox, Structural stability, Thermal stability, Transition metal migration

Click here to download Supporting Info material in PDF type

Hui-Jun YAN,Biao LI,Ning JIANG,Ding-Guo XIA. First-Principles Study:the Structural Stability and Sulfur Anion Redox of Li_1-xNiO_2-yS_y[J]. Acta Phys. -Chim. Sin. 2017, 33(9), 1781-1788. doi: 10.3866/PKU.WHXB201705041

References

1	Liu W. ; Oh P. ; Liu X. ; Lee M. J. ; Cho W. ; Chae S. ; Kim Y. ; Cho J. Angew. Chem. Int. Ed. 2015, 54, 4440.
2	Kim D. ; Lim J. M. ; Lim Y. G. ; Yu J. S. ; Park M. S. ; Cho M. ; Cho K. Chem. Mater. 2015, 27, 6450.
3	Wu L. ; Nam K. W. ; Wang X. ; Zhou Y. ; Zheng J. C. ; Yang X. Q. ; Zhu Y. Chem. Mater. 2011, 23, 3953.
4	Nam K. W. ; Bak S. M. ; Hu E. ; Yu X. ; Zhou Y. ; Wang X. ; Wu L. ; Zhu Y. ; Chung K. Y. ; Yang X. Q. Adv. Funct. Mater. 2013, 23, 1047.
5	Yang Z. G. ; Hua W. B. ; Zhang J. ; Chen J. H. ; He F. R. ; Zong B.H. ; Guo X. D. Acta Phys. -Chim. Sin. 2016, 32 (5), 1056.
5	杨祖光; 滑纬博; 张军; 陈九华; 何凤荣; 钟本和; 郭孝东. 物理化学学报, 2016, 32 (5), 1056.
6	Huang Y. Y. ; Zhou H. H. ; Chen J. T. ; Gao D. S. ; Su G. Y. Acta Phys. -Chim. Sin. 2005, 21 (7), 725.
6	黄友元; 周恒辉; 陈继涛; 高德淑; 苏光耀. 物理化学学报, 2005, 21 (7), 725.
7	Hou X. Q. ; Jiang W. J. ; Qi L. ; Han L.J. Acta Phys. -Chim. Sin. 2007, 23 (Supp), 40.
7	侯宪全; 江卫军; 其鲁; 韩立娟. 物理化学学报, 2007, 23 (Supp), 40.
8	Tatsumi K. ; Sasano Y. ; Muto S. ; Yoshida T. ; Sasaki T. ; Horibuchi K. ; Takeuchi Y. ; Ukyo Y. Phys. Rev. B 2008, 78, 045108.
9	Woo S. U. ; Park B. C. ; Yoon C. S. ; Myung S. T. ; Prakash J. ; Sun Y. K. J.Electrochem. Soc. 2007, 154, A649.
10	Yan H. ; Li B. ; Yu Z. ; Chu W. ; Xia D. J.Phys. Chem. C 2017, 121 (13), 7155.
11	Yue P. ; Wang Z. ; Guo H. ; Xiong X. ; Li X. Electrochim. Acta 2013, 92, 1.
12	Park S. H. ; Sun Y. K. ; Park K. S. ; Nahm K. S. ; Lee Y. S. ; Yoshio M. Electrochim. Acta 2002, 47, 1721.
13	Kong F. ; Liang C. ; Longo R. C. ; Yeon D. H. ; Zheng Y. ; Park J.H. ; Doo S. G. ; Cho K. Chem. Mater. 2016, 28, 6942.
14	Li B. ; Yan H. ; Zuo Y. ; Xia D. Chem. Mater. 2017, 29 (7), 2811.
15	Li B. ; Shao R. ; Yan H. ; An L. ; Zhang B. ; Wei H. ; Ma J. ; Xia D. ; Han X. Adv. Funct. Mater. 2016, 26, 1306.
16	Li B. ; Yan H. ; Ma J. ; Yu P. ; Xia D. ; Huang W. ; Chu W. ; Wu Z. Adv. Funct. Mater. 2014, 24, 5112.
17	Barker J. ; Kendrick E. J.Power Sources 2011, 196, 6960.
18	Lee K. K. ; Yoon W. S. ; Kim K. B. ; Lee K. Y. ; Hong S. T. J. Power Sources 2001, 97- 98, 321.
19	Kresse G. ; Furthmüller J. Phys. Rev. B 1996, 54, 11169.
20	Kresse G. ; Joubert D. Phys. Rev. B 1999, 59, 1758.
21	Anisimov Ⅵ V. I. ; Zaanen J. ; Andersen O. K. Phys. Rev. B 1991, 44, 943.
22	Zhou F. ; Cococcioni M. ; Marianetti C. A. ; Morgan D. ; Ceder G. Phys. Rev. B 2004, 70, 35.
23	Ma J. ; Yan H. ; Li B. ; Xia Z. ; Huang W. ; An L. ; Xia D. J.Phys. Chem. C 2016, 120, 13421.
24	Monkhorst H. J. Phys. Rev. B 1976, 13, 5188.
25	Chen H. ; Freeman C. L. ; Harding J. H. Phys. Rev. B 2011, 84, 085108.
26	Rougier A. ; Delmas C. ; Chadwick A. V. Solid State Commun. 1995, 94, 123.
27	Chung J. H. ; Proffen T. ; Shamoto S. ; Ghorayeb A. M. ; Croguennec L. ; Tian W. ; Sales B. C. ; Jin R. ; Mandrus D. ; Egami T. Phys. Rev. B 2005, 71, 064410.
28	Marianetti C. A. ; Morgan D. ; Ceder G. Phys. Rev. B 2001, 63, 224304.
29	Ouyang C. Y. ; Shi S. Q. ; Lei M. S. J.Alloy. Compd. 2009, 474, 370.
30	Ohzuku T. ; Ueda A. ; Nagayama M. J.Electrochem. Soc. 1993, 140, 1862.
31	Aydinol M. K. ; Kohan A. F. ; Ceder G. ; Cho K. ; Joannopoulos J. Phys. Rev. B 1997, 56, 1354.
32	Uchimoto Y. ; Sawada H. ; Yao T. J. Power Sources 2001, 97- 98, 326.
33	Jung S. K. ; Gwon H. ; Hong J. ; Park K. Y. ; Seo D.-H. ; Kim H. ; Hyun J. ; Yang W. ; Kang K. Adv. Energy Mater. 2014, 4, 1300787.
34	Naghash A. R. ; Lee J. Y. Electrochim. Acta 2001, 46, 2293.
35	Reed J. ; Ceder G. Chem. Rev. 2004, 104, 4513.
36	Wang L. ; Maxisch T. ; Ceder G. Chem. Mater. 2007, 19, 543.
37	Qian D. ; Xu B. ; Chi M. ; Meng Y. S. Phys. Chem. Chem. Phys. 2014, 16, 14665.

[1]	Tian Wang, Taiyang Zhang, Yuetian Chen, Yixin Zhao. Highly Moisture Resistant 5-Aminovaleric Acid Crosslinked CH₃NH₃PbBr₃ Perovskite Film with ALD-Al₂O₃ Protection [J]. Acta Phys. -Chim. Sin., 2021, 37(4): 2007021-.
[2]	Chengfang Qiao,Lei Lü,Wenfeng Xu,Zhengqiang Xia,Chunsheng Zhou,Sanping Chen,Shengli Gao. Synthesis, Thermal Decomposition Kinetics and Detonation Performance of a Three-Dimensional Solvent-Free Energetic Ag(I)-MOF [J]. Acta Physico-Chimica Sinica, 2020, 36(6): 1905085-.
[3]	Wenjun CHEN,Zhimin XUE,Jinfang WANG,Jingyun JIANG,Xinhui ZHAO,Tiancheng MU. Investigation on the Thermal Stability of Deep Eutectic Solvents [J]. Acta Physico-Chimica Sinica, 2018, 34(8): 904-911.
[4]	Hong-Mei LI,Li LAN,Shan-Hu CHEN,Da-Yu LIU,Wei WANG,Mao-Chu GONG,Yao-Qiang CHEN. Preparation of CeO₂-ZrO₂-Al₂O₃ with a Composite Precipitant and Its Supported Pd-Only Three-Way Catalyst [J]. Acta Phys. -Chim. Sin., 2016, 32(7): 1734-1746.
[5]	WU Na, LUO Qun, WU Zhen-Wu, MA Chang-Qi. Influence of Electrode Interfacial Buffer Layers on Thermal Stability of P3HT:PC₆₁BM Solar Cells [J]. Acta Phys. -Chim. Sin., 2015, 31(7): 1413-1420.
[6]	LI Xian-Hua, ZHANG Lei-Gang, WANG Xue-Xue, YU Qing-Bo. PANI/g-C₃N₄ Composites Synthesized by Interfacial Polymerization and Their Thermal Stability and Photocatalytic Activity [J]. Acta Phys. -Chim. Sin., 2015, 31(4): 764-770.
[7]	YU Hui-Mei, PAN Xiu-Hong, ZHANG Ming-Hui, LIU Yan, YU Jian-Ding. Thermal and Mechanical Properties of Nd³⁺/Yb³⁺ Co-Doped Titanate Glass with Upconversion Emissions [J]. Acta Phys. -Chim. Sin., 2014, 30(2): 227-231.
[8]	ZOU Ai-Hua, XU Jiang, HUANG Hao-Jie. Effects of the Alloying Elements Ti, Cr, Al and B on the Mechanical Properties and Electronic Structure of α-Nb₅Si₃ [J]. Acta Phys. -Chim. Sin., 2014, 30(2): 289-296.
[9]	CHEN Hong-Li, DING Jian, WANG Yi-Meng. Synthesis of Hierarchical MgO-Containing Silicalite-1 Zeolites with High Hydrothermal Stability [J]. Acta Phys. -Chim. Sin., 2013, 29(05): 1035-1040.
[10]	OUYANG Mi, YU Chun-Hui, ZHANG Yu-Jian, HU Bin, Lü Xiao-Jing, SUN Jing-Wei, ZHANG Cheng. Synthesis and Characterization of New 1,3,5-Triazine-Based Compounds Exhibiting Aggregation-Induced Emission and Mechanochromism [J]. Acta Phys. -Chim. Sin., 2012, 28(12): 2944-2952.
[11]	DOU Xi-Hua, ZHAO Wei-Ren, SONG En-Hai, MIN Hua-Chu. Optical Properties and Energy Transfer of Sr_1-x-yMgP₂O₇:xCe³⁺,yTb³⁺ Phosphor under Ultraviolet Excitation [J]. Acta Phys. -Chim. Sin., 2012, 28(03): 699-705.
[12]	XU Xiao-Ling, LI Chun-Yi, SHAN Hong-Hong. Novel Modified Magnesium-Aluminate Spinels as Potential FCC Matrix Components [J]. Acta Phys. -Chim. Sin., 2011, 27(08): 1947-1955.
[13]	CUI Wen-Yu, AN Mao-Zhong, YANG Pei-Xia, ZHANG Jin-Qiu. Cathodic and Thermal Stabilities of the P(VdF-HFP)-Based Ionic Liquid Composite Polymer Electrolyte [J]. Acta Phys. -Chim. Sin., 2011, 27(01): 78-84.
[14]	LI Yan-Feng, ZHU Ji-Qin, LIU Hui, WANG Peng, TIAN Hui-Ping. Increase in the Hydrothermal Stability of the La-Modified ZSM-5 Zeolite [J]. Acta Phys. -Chim. Sin., 2011, 27(01): 52-58.
[15]	FU Jing, QIAO Jin-Li, MA Jian-Xin. Highly Stable Solid Alkaline ElectrolyteMembranes fromPoly(vinyl alcohol)/Poly(vinyl pyrrolidone) Based on Chemical Cross-Linking [J]. Acta Phys. -Chim. Sin., 2010, 26(11): 2975-2981.

First-Principles Study:the Structural Stability and Sulfur Anion Redox of Li_1-xNiO_2-yS_y

RichHTML

PDF

Like

Knowledge

Abstract

Supporting Info

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

First-Principles Study:the Structural Stability and Sulfur Anion Redox of Li1-xNiO2-ySy

RichHTML

PDF

Like

Knowledge

Abstract

Supporting Info

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

First-Principles Study:the Structural Stability and Sulfur Anion Redox of Li_1-xNiO_2-yS_y