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: Online: 2018-05-08

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

1 Zhu G Y,Liu X S,Pan L,et al.Investigations of Li[Ni1/3Co1/3-Mn1/3]O2 cathode material for power lithium-ion batteries[J].J Power Sources,2009,33(7):547.
2 Yu H G,Wang H,Sheng J.Recent progress in cobalt/nickel/manganese oxidesas positive electrode materials[J].Chinese J Power Sources,2014,38(9):1749(in Chinese).
俞会根,王恒,盛军.三元正极材料Li[Ni-Co-Mn]O2的研究进展[J].电源技术,2014,38(9):1749.
3 Guo Y R,Yan H Y,Song Q G,et al.First-principles study on electronic structure and optical properties of Ni-doped CdS[J].Mater Rev:Res,2016,30(3):130(in Chinese).
郭艳蕊,严慧羽,宋庆功,等.Ni掺杂CdS电子结构和光学性质的第一性原理计算[J].材料导报:研究篇,2016,30(3):130.
4 Ohzuku T,Koyama Y,Yabuuchi N,et al.Solid-state chemistry and electrochemistry of LiCo1/3Ni1/3Mn1/3O2 for advanced lithium-ion batteries[J].J Electrochem Soc,2004,151(10):A1445.
5 Vanderbilt D.Soft-consistent pseudopotentials in a generalized eigenvalue formalism[J].Phys Rev B,1990,41(11):7892.
6 Perdew J P,Burke K,Ernzerhof M.Generalized gradient approximation made simple[J].Phys Rev Lett,1996,77(18):3865.
7 Monkhorst H J,Pack J D.Special points for brillouin-zone integrations[J]. Phys Rev B,1976,13:5188.
8 Fischer T H,Almlof J.General methods for geometry and wave function optimization[J].J Chem Phys,1992,96(24):9768.
9 Kim J H,Yoon C S,Sun Y K.Structural characterization of Li[Li0.1-Ni0.35Mn0.55]O2 cathode material for lithium secondary batteries[J].J Electrochem Soc,2003,150(4):A538.
10 Liu H,Yao Y C,Li Y M,et al.Research of synthesis and electrochemical performance of three layered cathode material[J].Mater Rev:Res,2012,26(5):100(in Chinese).
刘环,姚耀春,李永梅,等.三元层状正极材料的制备与电化学性能研究[J].材料导报:研究篇,2012,26(5):100.
11 Park K S,Cho M H,Jin S J,et al.Structural and electrochemical properties of nanosize layered Li[Li1/5Ni1/10Co1/5Mn1/2]O2[J].Electrochem Solid-State Lett,2004,7(8):A239.
12 Dahn J R,Sacken U,Michal C A.Structure and electrochemistry of Li1±yNiO2 and a new Li2NiO2 phase with the Ni(OH)2 structure[J].Solid State Ionics,1990,44(1-2):87.