Electronic structures and Li diffusion in cathode material Li<sub>2</sub>FeO<sub>2</sub> of Li-ion batteries

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Abstract

The electronic structures and lithium diffusion in the cathode material Immm-Li ₂FeO ₂of lithium-ion batteries are calculated by the first-principles method based on the density functional theory. The calculated results show that Immm-Li ₂FeO ₂is ferromagnetic, and the band structure indicates a semi-metal character. The d-electrons of Fe ions are in the low spin state, with a spin polarization of 8.01%. The spin-up and spin-down band structure are also analyzed by using the l-decomposed electronic density of states. Furthermore, the energy barriers for the lithium ion diffusion in different directions are calculated by the nudged elastic band method. For comparison, the potential barriers for the Li ₂ MO ₂( M= Co, Ni, Cu) are also calculated. The results suggest that it is easier for Li ion to diffuse in the c-axis directionof Li ₂FeO ₂, with an energy barrier of only 0.1 eV. The energy barrier is 0.21 eV for Li to diffuse in the ab-axis direction, while the diffusion barrier is 0.39 eV along the a-axis direction of Li ₂FeO ₂. All these values of energy barriers are lower than those in other Fe-based cathodes mentioned, indicating that the Li diffusion coefficient in Immm-Li ₂FeO ₂should be larger than those of other materials, which also indicates that the Li ₂FeO ₂is of great importance as cathode material.

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Corresponding author:Zhu Zi-Zhong,zzhu@xmu.edu.cn

Funds:Project supported by the National Key R&D Program of China (Grant No. 2016YFA0202601) and the Education and Research Project of Young and Middle-aged Teachers of Fujian Province (Science and Technology Class), China (Grant No. JT180302).

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		跃迁路径
		Path A	Path AB	Path C
Li₂NiO₂迁移势垒/eV	GGA	0.40	0.41	0.69
Li₂NiO₂迁移势垒/eV	GGA +U	0.46	0.41	0.89

DownLoad: CSV

	a/Å	b/Å	c/Å	Bond length/Å
	a/Å	b/Å	c/Å	Fe—O	Li—O_A	Li—O_B
Li₂FeO₂	2.923	3.713	9.514	2.010	2.016	1.954
Li₂NiO₂^[11]	2.808	3.803	8.936	—	—	—
Li₂CuO₂^[9]	2.789	3.662	9.573	—	—	—

DownLoad: CSV

电子自旋组态	Li₂FeO₂结合能(eV/分子式)	Fe²⁺磁矩/μ_B
高自旋	–3.29	3.92
低自旋	–3.30	2.01
非自旋	–3.22	0

DownLoad: CSV

		Li₂FeO₂	Li₂CoO₂	Li₂NiO₂	Li₂CuO₂
Path A	跃迁势垒/eV	0.39	0.45	0.40	0.61
Path A	跃迁步长/Å	3.60	2.98	2.98	3.32
Path AB	跃迁势垒/eV	0.21	0.43	0.41	0.36
Path AB	跃迁步长/Å	3.04	2.76	2.70	2.84
Path C	跃迁势垒/eV	0.10	0.51	0.69	0.78
Path C	跃迁步长/Å	4.32	3.50	3.62	4.12

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Vol. 68, Issue 15 - 2019-08-05

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