First-principles study of rare-earth-doped cathode materials Li<sub>2</sub>MnO<sub>3</sub> in Li-ion batteries

Zheng Lu-Min; Zhong Shu-Ying; Xu Bo; Ouyang Chu-Ying

doi:10.7498/aps.68.20190509

Abstract

Although Li-ion batteries (LIBs) have had great success in portable electronic devices and electrical vehicles, the improvement of the performances has received intensive attention. Generally, doping is an effective method to modify the battery performance, such as cycling performance. Appropriate doping can effectively reduce the structural deformation of electrode materials during charging and discharging, thus improving the cycling performace of LIBs. Because of the large radius, large charge and strong self-polarization ability of rare earth ions, rare earth element is a promising candidate for doping modification. Motivated by this, we study the structural, electronic and ionic diffusion properties of rare-earth-doped cathode material Li₂MnO₃ by using first-principles calculations based on density functional theory as implemented in Vienna ab initio simulation package. After the doping of rare earth elements (La, Ce, Pr, Sm), the lattice constants and cell volumes increase with respect to the undoped one. The cell volume of La-doped Li₂MnO₃ has the biggest change, while the cell volume of Sm-doped one has the smallest change. Due to the different ionic valence states, the electronic structures of the doped Li₂MnO₃ are various. La-doped Li₂MnO₃ exhibits metallic characteristic, whereas Ce-, Pr-, and Sm-doped structures are semiconducting with smaller band gap than that of the undoped case. The Li diffusion energy barrier in Li₂MnO₃ shows complicated variation when the La and Ce are doped. At the sites far away from the rare earth ions, the Li diffusion barriers are lower than that of undoped one. The reason is that the diffusion channels, which are determined by the distance between neighboring O-layers, are enlarged due to the implantment of rare earth ions. However, the situations are various at the sites close to the rare earth ions. The Li diffusion barriers increase essentially when Li ions diffuse from the nearest sites to rare earth ions. Such a result is closely related to the huge changes of local structures around the rare earth ions. In addition, the effect of La doping on the Li diffusion barrier is more obvious than that of Ce doping, which is due to the local structure change around rare earth ions.

Keywords:

Authors and contacts

College of Physics and Communication Electronics, Jiangxi Normal University, Nanchang 330022, China

Corresponding author: Zhong Shu-Ying, syzhong@jxnu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11664012, 11564016）, the Excellent Youth Foundation of Jiangxi Province, China (Grant No. 20171BCB23035), the Technology Project of Department of Education of Jiangxi Province, China (Grant No. GJJ170186), and the Science Foundation for Ph.D.s of Jiangxi Normal University, China (Grant No. 7957).

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References

[1]	Tarascon J M, Armand M 2001 Nature 414 359 Google Scholar
[2]	Liu H, Cao Q, Fu L J, Li C, Wu Y P, Wu H Q 2006 Electrochem. Commun. 8 1553 Google Scholar
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[19]	Ding Y H, Zhang P, Jiang Y, Gao D S 2007 Solid State Ionics 178 967 Google Scholar
[20]	赵世玺, 郭双桃, 邓玉峰, 熊凯, 徐亚辉, 南策文 2017 硅酸盐学报 45 495 Zhao S X, Guo S T, Deng Y F, Xiong K, Xu Y H, Nan C W 2017 J. Chin. Ceram. Soc. 45 495
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[25]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[26]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[27]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671 Google Scholar
[28]	Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943 Google Scholar
[29]	Koyama Y, Tanaka I, Nagao M, Kanno R 2009 J. Power Sources 189 798 Google Scholar
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[31]	Ning F H, Xu B, Shi J, Wu M S, Hu Y Q, Ouyang C Y 2016 J. Phys. Chem. C 120 18428 Google Scholar
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[34]	Henkelman G, Uberuaga B P, Jónsson H 2000 J. Chem. Phys. 113 9901 Google Scholar
[35]	Zheng L M, Wang H W, Luo M, Wang G Q, Wang Z Q, Ouyang C Y 2018 Solid State Ionics 320 210 Google Scholar
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[37]	Xiao R J, Li H, Chen L Q 2012 Chem. Mater. 24 4242 Google Scholar
[38]	Zhu Y, Li J, Ji X, Li T, Jin M, Ou X, Shen X, Wang W, Huang F 2018 AIP Adv. 8 105014 Google Scholar

Cited By

图 1 Li₂MnO₃中稀土掺杂位置与Li离子的9种不同等价位示意图

Figure 1. Crystal structure of Li₂MnO₃ with rare-earth doping sites and nine Li sites

DownLoad: Full-Size Img PowerPoint

图 2 未掺杂Li₂MnO₃的电子态密度图

Figure 2. Density of states of Li₂MnO₃ without doping

DownLoad: Full-Size Img PowerPoint

图 3 稀土元素 (a) La, (b) Ce, (c) Pr, (d) Sm掺杂的Li₂MnO₃的电子态密度

Figure 3. Density of states of Li₂MnO₃ with (a) La, (b) Ce, (c) Pr, and (d) Sm doping

DownLoad: Full-Size Img PowerPoint

图 4 Li离子在La掺杂Li₂MnO₃中的迁移势垒, 所有的迁移路径与表3中所列的一致

Figure 4. Diffusion energy barriers of Li ions in La-doped Li₂MnO₃. All diffusion paths are consistent with those listed in Table 3

DownLoad: Full-Size Img PowerPoint

图 5 Li离子在Ce掺杂Li₂MnO₃中的迁移势垒, 所有的迁移路径与表3中所列的一致

Figure 5. Diffusion energy barriers of Li ions in Ce-doped Li₂MnO₃. All diffusion paths are consistent with those listed in Table 3

DownLoad: Full-Size Img PowerPoint

表 1 未掺杂与稀土掺杂的Li₂MnO₃的晶格常数、超胞体积与稀土元素的磁矩

Table 1. Lattice constants, volume of supercell, magnetic moment of rare-earth atom of Li₂MnO₃ without and with rare-earth doping

体系	稀土元素的磁矩/μ_B	2a/Å	b/Å	2c/Å	V/Å³
Li₂MnO₃(exp)^[36]	—	9.874	8.532	10.060	—
Li₂MnO₃	—	10.030	8.670	10.191	835.566
La-Li₂MnO₃	0	10.244	8.828	10.317	877.527
Ce-Li₂MnO₃	0	10.157	8.769	10.266	861.058
Pr-Li₂MnO₃	1	10.151	8.765	10.263	859.917
Sm-Li₂MnO₃	0	10.136	8.755	10.248	856.630

DownLoad: CSV

表 2 未掺杂Li₂MnO₃中的Mn离子与最近邻O离子之间的键长和稀土掺杂结构中稀土离子与最近邻O离子之间的键长

Table 2. Distance between Mn and the nearest neighboring O in undoped Li₂MnO₃ and distance between rare-earth ion and the nearest neighboring O in rare-earth-doped Li₂MnO₃

	Mn⁴⁺	La³⁺	Ce⁴⁺	Pr⁴⁺	Sm⁴⁺
d_{M—O (M = Mn, La, Ce, Pr, Sm)}/Å	1.941	2.374	2.215	2.193	2.181
	1.934	2.385	2.198	2.208	2.183
	1.949	2.401	2.218	2.211	2.170

DownLoad: CSV

表 3 两种近邻结构中的Li离子迁移路径

Table 3. Diffusion paths of Li ions in two different structures with neighboring Li ions

	未掺杂	稀土掺杂
2b-2c	6-3	6-3
2b-4h	6-1	6-1	6-1'
4h-2c	1-3	1-3	1'-3
4h-2c		1-4	1'-4
4h-4h	1-5	1-5	1'-5'
4h-4h		1-2	1'-2'

DownLoad: CSV

[1]	Tarascon J M, Armand M 2001 Nature 414 359 Google Scholar
[2]	Liu H, Cao Q, Fu L J, Li C, Wu Y P, Wu H Q 2006 Electrochem. Commun. 8 1553 Google Scholar
[3]	Xiao P H, Deng Z Q, Manthiram A, Henkelman G 2012 J. Phys. Chem. C 116 23201 Google Scholar
[4]	候育花, 黄有林, 刘仲武, 曾德长 2015 物理学报 64 037501 Google Scholar Hou Y H, Huang Y L, Liu Z W, Zeng D C 2015 Acta Phys. Sin. 64 037501 Google Scholar
[5]	Ghosh P, Mahanty S, Basu R N 2009 Electrochim. Acta 54 1654 Google Scholar
[6]	廖春发, 陈辉煌, 陈子平 2004 江西有色金属 18 33 Google Scholar Liao C F, Chen H H, Chen Z P 2004 Jiangxi Nonferrous Metals 18 33 Google Scholar
[7]	Wei J P, Cao X Y, Pan G L, Ye M, Yan J 2003 J. Rare Earths 21 466
[8]	Balaji S, Manichandran T, Mutharasu D 2012 Bull. Mater. Sci. 35 471 Google Scholar
[9]	Iqbal M J, Ahmad Z 2008 J. Power Sources 179 763 Google Scholar
[10]	Khedr A M, Abou-Sekkina M M, El-Metwaly F G 2013 J. Electron. Mater. 42127 5
[11]	Tang Z Y, Zhang N, Lu X H 2005 J. Rare Earths 23 120
[12]	叶兰, 张海朗 2012 稀有金属材料与工程 41 636 Ye L, Zhang H L 2012 Rare Metal Mater. Eng. 41 636
[13]	Luo S H, Tian Y, Li H, Shi K J, Tang Z L, Zhang Z T 2010 J. Rare Earths 28 439 Google Scholar
[14]	陈晗, 向楷雄, 龚文强, 刘建华 2011 稀有金属材料与工程 40 1936 Chen H, Xiang K X, Gong W Q, Liu J H 2011 Rare Metal Mater. Eng. 40 1936
[15]	Zhang Y J, Xia S B, Zhang Y N, Dong P, Yan Y X, Yang R M 2012 Chin. Sci. Bull. 57 4181 Google Scholar
[16]	杨书廷, 贾俊华, 郑立庆, 曹朝霞 2003 中国稀土学报 21 413 Google Scholar Yang S T, Jia J H, Zheng L Q, Cao Z X 2003 J. Chin. Rare Earth Soc. 21 413 Google Scholar
[17]	Sun H B, Chen Y G, Xu C H, Zhu D, Huang L H 2012 J. Solid State Electrochem. 16 1247 Google Scholar
[18]	Tian Y W, Kang X X, Liu L Y 2008 J. Rare Earths 26 279 Google Scholar
[19]	Ding Y H, Zhang P, Jiang Y, Gao D S 2007 Solid State Ionics 178 967 Google Scholar
[20]	赵世玺, 郭双桃, 邓玉峰, 熊凯, 徐亚辉, 南策文 2017 硅酸盐学报 45 495 Zhao S X, Guo S T, Deng Y F, Xiong K, Xu Y H, Nan C W 2017 J. Chin. Ceram. Soc. 45 495
[21]	He P, Yu H J, Li D, Zhou H S 2012 J. Mater. Chem. 22 3680 Google Scholar
[22]	Gao Y R, Ma J, Wang X F, Lu X, Bai Y, Wang Z X, Chen L Q 2014 J. Mater. Chem. A 2 4811 Google Scholar
[23]	Wang Z Q, Wu M S, Xu B, Ouyang C Y 2016 J. Alloy Compd. 658 818 Google Scholar
[24]	Shi S, Gao J, Liu Y, Zhao Y, Wu Q, Ju W, Ouyang C, Xiao R 2016 Chin. Phys. B 25 018212 Google Scholar
[25]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[26]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[27]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671 Google Scholar
[28]	Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943 Google Scholar
[29]	Koyama Y, Tanaka I, Nagao M, Kanno R 2009 J. Power Sources 189 798 Google Scholar
[30]	Zhou F, Cococcioni M, Marianetti C A, Morgan D, Ceder G 2004 Phys. Rev. B 70 235121 Google Scholar
[31]	Ning F H, Xu B, Shi J, Wu M S, Hu Y Q, Ouyang C Y 2016 J. Phys. Chem. C 120 18428 Google Scholar
[32]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[33]	Henkelman G, Jónsson H 2000 J. Chem. Phys. 113 9978 Google Scholar
[34]	Henkelman G, Uberuaga B P, Jónsson H 2000 J. Chem. Phys. 113 9901 Google Scholar
[35]	Zheng L M, Wang H W, Luo M, Wang G Q, Wang Z Q, Ouyang C Y 2018 Solid State Ionics 320 210 Google Scholar
[36]	Strobel P, Lambert-Andron B 1988 J. Solid State Chem. 75 90 Google Scholar
[37]	Xiao R J, Li H, Chen L Q 2012 Chem. Mater. 24 4242 Google Scholar
[38]	Zhu Y, Li J, Ji X, Li T, Jin M, Ou X, Shen X, Wang W, Huang F 2018 AIP Adv. 8 105014 Google Scholar

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Vol. 68, Issue 13 - 2019-07-05

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First-principles study of rare-earth-doped cathode materials Li₂MnO₃ in Li-ion batteries

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Corresponding author: Zhong Shu-Ying, syzhong@jxnu.edu.cn

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First-principles study of rare-earth-doped cathode materials Li2MnO3 in Li-ion batteries

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Corresponding author: Zhong Shu-Ying, syzhong@jxnu.edu.cn

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First-principles study of rare-earth-doped cathode materials Li₂MnO₃ in Li-ion batteries