Gene law about cycle stability of cathode material for lithium-ion batteries

doi:10.19799/j.cnki.2095-4239.2020.0361

Abstract

Abstract:

The cathode material of lithium-ion batteries must have a large energy density and stable cycle life. Cycle life is directly related to structural changes before and after lithium loss. However, the atomic-level factor affecting the cycle life has not been clearly determined. The core work of exploring and optimizing cathode materials is finding the relationship between microstructures and performance, which requires big data statistics and comparing and analyzing the characteristic parameters of structural changes before and after lithium loss. The volume and elastic modulus of 18 typical positive materials were calculated using the molecular dynamics method. We found that different cathode materials corresponding to different pressures can reflect the shrinkage ability, mainly decided by the product of the volume change rate and elastic modulus. The pressure reflects the system's adaptability during contraction after lithium loss and the difference in the stability of different materials before and after lithium loss. For cathode materials containing transition metals such as Co, Ni, Mn, and Fe, this parameter has a certain linear relationship with the cycling stability; that is, the system with the higher pressure has the better cyclic performance. At the same time, the charge density in the electronic structure layer is also one of the intrinsic factors affecting the cycle performance of lithium-ion batteries. This research also shows that using big data combined with theoretical calculations is an effective method to find the laws of materials. The basic laws obtained have certain theoretical guiding significance for optimizing and improving the cycle life.

Key words: lithium-ion battery, cathode materials, cycle life, big data, molecular dynamics, charge density

CLC Number:

TM 912

Min'an YANG, Ning CHEN, Bo WANG, Qian ZHANG, Jingpei CHEN, Hailei ZHAO, Fushen LI. Gene law about cycle stability of cathode material for lithium-ion batteries[J]. Energy Storage Science and Technology, 2021, 10(2): 462-469.

Figures/Tables 5

Fig. 1

Table 1

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Fig. 4

References 55

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体系	化学式	容量保持率/%	V₁/?³	V₂/?³	B₁/GPa	B₂/GPa	脱锂系数	p/GPa	参考文献
层状	LiCoO₂	90.64	240.01	180.04	154.08	205.62	0.5	14.96	[15-17]
	LiNiO₂	82.85	225.53	166.25	175.43	238.47	0.5	17.43	[18-21]
	LiMnO₂	79.14	167.95	134.50	158.68	198.64	0.5	13.32	[22-23]
橄榄石	LiFePO₄	91.95	366.38	321.03	300.34	58.73	1	17.72	[24-27]
	LiCoPO₄	9.40	253.87	239.93	103.89	258.15	0.75	0.83	[28-31]
	LiNiPO₄	30.00	320.77	317.45	394.61	96.36	0.75	9.88	[32]
	LiMnPO₄	48.19	217.56	210.61	296.86	359.57	0.75	13.11	[33-34]
尖晶石	LiMn₂O₄	78.78	251.95	238.13	266.86	255.57	0.75	15.96	[35-37]
硅酸盐	Li₂FeSiO₄	81.16	135.82	126.34	81.33	196.25	0.5	6.88	[38]
	Li₂MnSiO₄	17.61	367.10	288.23	55.70	108.39	0.5	4.45	[39-40]
	Li₂NiSiO₄	86.76	195.59	159.88	81.68	67.12	0.5	8.34	[38]
硼酸盐	LiFeBO₃	83.19	363.76	287.80	168.19	84.58	0.75	13.60	[41]
	LiMnBO₃	38.07	341.00	308.66	177.15	126.61	0.33	6.50	[42]
	LiCoBO₃	48.98	346.20	312.96	205.00	137.44	0.25	5.29	[43-44]
其他	Li₃V₂(PO₄)₃	69.70	322.00	292.21	188.04	162.17	0.667	2.24	[45-48]
	Li₂FeP₂O₇	78.38	785.47	772.58	162.50	155.07	0.5	5.20	[49]
	LiVOPO₄	93.19	242.10	228.20	165.67	127.69	0.75	2.58	[50-53]
	Li₄V₃O₈	77.74	327.57	320.94	48.11	157.41	0.75	3.90	[54-55]

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