三元正极材料LiNi1/3Co1/3Mn1/3O2的结构及第一性原理计算*

doi:10.11896/j.issn.1005-023X.2017.010.026

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Abstract LiNi1/3Co1/3Mn1/3O2 as a promising cathode material was synthesized via co-precipitation and spray drying methods.The comparison between the prepared LiNi1/3Co1/3Mn1/3O2 and the three anticipated structure models (stacking, random and superlattice) were studied by the first-principle calculation.The experimental results show that both synthesized materials have good layer structure.The material synthesized via co-precipitation has a more obvious layer structure.As for the material prepared by spray drying method, the stoichiometric ratio among the transition metal element is closer to LiNi1/3Co1/3Mn1/3O2.Calculated results indicate that the random structure model has the lowest energy,which is most consistent with the experimental results.

Key words： cathode material LiNi1/3Co1/3Mn1/3O2 first-principles random structure

Published: 08 May 2018

CLC number:

O614.111

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	Articles by authors
	ZHAO Xiaokang
	WANG Haidong
	WAN Wei
	GUO Hui

Cite this article:

ZHAO Xiaokang,WANG Haidong,WAN Wei, et al. First-principles Study on Structure of Ternary Cathode Material LiNi1/3Co1/3Mn1/3O2[J]. Materials Reports, 2017, 31(10): 127-131.

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http://www.mater-rep.com/EN/10.11896/j.issn.1005-023X.2017.010.026 OR http://www.mater-rep.com/EN/Y2017/V31/I10/127

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