First-principles study of properties of rare-earth-doped LiFePO<sub>4</sub>

Zhong Shu-Lin; Qiu Jia-Hao; Luo Wen-Wei; Wu Mu-Sheng

doi:10.7498/aps.70.20210227

Abstract

Doping is one of the most important methods to improve the electronic conductivity and modify its electrochemical performance of LiFePO₄. Rare earth elements have become an effective selection for doping modification due to their high electronic charges, large ion radii and strong self-polarization ability. In this work, we study the structural, electronic and ionic diffusion properties of LiFePO₄ with rare earth (RE) doping (La, Ce, Pr) by using first-principles calculation based on density functional theory. The calculated results show that the lattice constant and cell volume of LiFePO₄ increase to a different degree after RE doping. In the delithiation process, the volume change rate of the material after RE doping is significantly reduced, indicating the cycle performance of the material is improved, on the other hand, the energy density is reduced. The calculated density of states suggests that RE-doped LiFePO₄ exhibits metallic characteristics, which is different from the undoped one with semiconductor characteristics. As a result, the RE-doping can increase the electronic conductivity of the material. The calculation of elastic modulus demonstrates the increase of ductility for RE-doped LiFePO₄, and it can be predicted that the cycle performance and the rate performance of the RE-doped battery have great improvement. In addition, La and Ce doped LiFePO₄ materials exhibit that the complex energy barrier can change during the Li ion migration, and the migration barriers vary considerably, depending on different paths, which is related to the variation of potential energy surface caused by the doping of rare-earth elements. The Li-ions are far from the RE ions, the migration barriers are obviously lower than the undoped one, while the Li-ions are closest to RE ions, the migration barriers increase essentially. Compared with Ce doping, the change of the Li-ion migration barrier caused by La doping is great, indicating that RE ion doping has a greater influence on the local structure of the system.

Keywords:

Authors and contacts

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

Corresponding author: Wu Mu-Sheng, smwu@jxnu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 12064014, 12064015), the Natural Science Foundation of Jiangxi Province, China (Grant No. 20192BAB202004), and the Open fund of Fujian Provincial Innovation Laboratory of Energy Devices, China (Grant No. 21C-OP-202005)

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References

[1]	Tarascon J M, Armand M 2001 Nature 414 359 Google Scholar
[2]	Padhi A K, Nanjundawamy K S, Goodenough J B 1997 J. Electrochem. Soc. 144 1188 Google Scholar
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[25]	Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943 Google Scholar
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图 1 (a) LiFePO₄和(b) FePO₄中稀土掺杂位置示意图

Figure 1. Crystal structure of (a) LiFePO₄ and (b) FePO₄ with rare-earth doping sites.

DownLoad: Full-Size Img PowerPoint

图 2 LiFePO₄ (a)完全脱锂后的体积变化率与(b)平均脱锂电位

Figure 2. (a) Volume variations and (b) intercalation potentials of LiFePO₄.

DownLoad: Full-Size Img PowerPoint

图 3 LiFePO₄的电子态密度图　(a)未掺杂; (b) La掺杂; (c) Ce掺杂; (d) Pr掺杂

Figure 3. Density of states of LiFePO₄: (a) Without doping; (b) La doping; (c) Ce doping; (d) Pr doping.

DownLoad: Full-Size Img PowerPoint

图 4 稀土元素(La, Ce)掺杂后的LiFePO₄中不同的Li离子迁移路径

Figure 4. Different Li ion migration paths of LiFePO₄ with rare-earth (La, Ce) doping.

DownLoad: Full-Size Img PowerPoint

图 5 未稀土掺杂的LiFePO₄中Li离子迁移的能量分布

Figure 5. Energy profile of the Li ion migration in LiFePO₄ without rare-earth doping.

DownLoad: Full-Size Img PowerPoint

图 6 Li离子在La和Ce掺杂LiFePO₄中的迁移路径和势垒　(a) La掺杂; (b) Ce掺杂

Figure 6. Diffusion paths and energy barriers of Li ions in La- and Ce-doped LiFePO₄: (a) La-doped;(b) Ce-doped.

DownLoad: Full-Size Img PowerPoint

表 1 未掺杂与稀土掺杂的LiFePO₄的晶格常数和超胞体积

Table 1. Optimized lattice contests and cell volume of LiFePO₄ without doping and with rare-earth doping.

体系	a/Å	2b/Å	c/Å	V/Å³
LiFePO₄(本工作)	10.422	12.137	4.753	601.42
LiFePO₄ (Exp.)^[33]	10.332	12.022	4.692	616.34
LiFePO₄ (Cal.)^[10]	10.487	11.830	4.748	589.04
LiFe_0.875La_0.125PO₄	10.594	12.399	4.796	630.05
LiFe_0.875Ce_0.125PO₄	10.585	12.370	4.789	627.11
LiFe_0.875Pr_0.125PO₄	10.581	12.362	4.786	626.03

DownLoad: CSV

表 2 未掺杂LiFePO₄中的Fe—O键长和稀土掺杂结构中RE—O键长

Table 2. Bond lengths between Fe atoms and O atoms, rare-earth atoms and O atoms in LiFePO₄ without doping and with rare-earth doping structure, respectively.

键型	d_M–O (M = Fe, La, Ce)/Å
Fe—O	2.225	2.080	2.132	2.268
La—O	2.524	2.401	2.419	2.523
Ce—O	2.455	2.334	2.343	2.471
Pr—O	2.442	2.319	2.331	2.454

DownLoad: CSV

表 3 LiFePO₄未掺杂及稀土掺杂(RE = La, Ce, Pr)的弹性常数(单位: GPa)

Table 3. Elastic constants (in GPa) of LiFePO₄ without doping and with rare earth (RE = La, Ce, Pr) doping.

	C₁₁	C₂₂	C₃₃	C₄₄	C₅₅	C₆₆	C₁₂	C₂₃	C₁₃
LiFePO₄	138	182	174	41	49	43	67	46	54
Ref. [38]	139	198	173	37	51	48	73	46	53
LiFe_0.875La_0.125PO₄	113	153	142	27	35	35	84	61	65
LiFe_0.875Ce_0.125PO₄	106	169	158	31	33	35	76	19	47
LiFe_0.875Pr_0.125PO₄	119	108	172	35	31	28	66	95	40

DownLoad: CSV

表 4 未掺杂与稀土掺杂(RE = La, Ce, Pr)的LiFePO₄的体模量(B)、剪切模量(G)、B/G、杨氏模量(E)、泊松比(v)

Table 4. Bulk modulus (B), shear modulus (G), B/G, Young’s modulus (E), Poisson’s ratio (v) for LiFePO₄ without doping and with rare earth (RE = La, Ce, Pr) doping.

	B/GPa	G/GPa	B/G	E/GPa	v
LiFePO₄	92	48	1.92	122	0.2782
Ref. [38]	94	48	1.92	124	0.2800
LiFe_0.875La_0.125PO₄	91	32	2.87	85	0.3440
LiFe_0.875Ce_0.125PO₄	79	37	2.15	95	0.2987
LiFe_0.875Pr_0.125PO₄	87	29	3.00	78	0.3502

DownLoad: CSV

[1]	Tarascon J M, Armand M 2001 Nature 414 359 Google Scholar
[2]	Padhi A K, Nanjundawamy K S, Goodenough J B 1997 J. Electrochem. Soc. 144 1188 Google Scholar
[3]	Scrosati B, Garche J 2010 J. Power Sources 195 2419 Google Scholar
[4]	Yamada A, Chung S C 2001 J. Electrochem. Soc. 148 A960 Google Scholar
[5]	Takahashi M, Tobishima S I, Takei K, Sakurai Y 2002 Solid State Ionics 148 283 Google Scholar
[6]	Yamada A, Chung S C, Hinokuma K 2001 J. Electrochem. Soc. 148 A224 Google Scholar
[7]	Huang H, Yin S C, Nazar L F 2001 Electrochem. Solid-State Lett. 4 A170 Google Scholar
[8]	Chung S Y, Bloking J T, Chiang Y M 2002 Nat. Mater. 1 123 Google Scholar
[9]	Chung S Y, Chiang Y M 2003 Electrochem. Solid-State Lett. 6 A278 Google Scholar
[10]	Shi S Q, Liu L J, Ouyang C Y, Wang D S, Wang Z X, Chen L Q, Huang X J 2003 Phys. Rev. B 68 195108 Google Scholar
[11]	Wang Z, Sun S, Xia D, Chu W, Zhang S, Wu Z 2008 J. Phys. Chem. C 112 17450 Google Scholar
[12]	Thackeray M 2002 Nat. Mater. 1 81 Google Scholar
[13]	Jiang B Q, Hu S F, Wang M W, Ouyang X P, Gong Z Y 2011 Rare Metals 30 115 Google Scholar
[14]	Ghosh P, Mahanty S, Basu R N 2009 Electrochim. Acta 54 1654 Google Scholar
[15]	Sun H B, Chen Y G, Xu C H, Zhu D, Huang L H 2012 J. Solid State Electrochem. 16 1247 Google Scholar
[16]	Ding Y H, Zhang P, Jiang Y, Gao D H 2007 Solid State Ionics 178 967 Google Scholar
[17]	郑路敏, 钟淑英, 徐波, 欧阳楚英 2019 物理学报 68 138201 Google Scholar Zheng L M, Zhong S Y, Xu B, Ouyang C Y 2019 Acta Phys. Sin. 68 138201 Google Scholar
[18]	Tian Y W, Kang X X, Liu L Y, Xu C Q, Qu T 2008 J. Rare Earths 26 279 Google Scholar
[19]	Luo S H, Tian Y, Li H, Shi K J, Tang Z L, Zhang Z T 2010 J. Rare Earths 28 439 Google Scholar
[20]	Needham S A, Wang G X, Liu H K, Drozd V A, Liu R S 2007 J. Power Sources 174 828 Google Scholar
[21]	Shi S, Gao J, Liu Y, Zhao Y, Wu Q, Ju W, Ouyang C, Xiao R 2016 Chin. Phys. B 25 018212 Google Scholar
[22]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[23]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[24]	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
[25]	Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943 Google Scholar
[26]	Zhou F, Kang K, Maxisch T, Ceder G, Morgan D 2004 Solid State Commun. 132 181 Google Scholar
[27]	Li B, Metiu H 2010 J. Phys. Chem. C 114 12234 Google Scholar
[28]	Shi S, Tang Y, Ouyang C, Cui L, Xin X, Li P, Zhou W, Zhang H., Lei M, Chen L 2010 J. Phys. Chem. Solids 71 788 Google Scholar
[29]	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
[30]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[31]	Henkelman G, Jónsson H 2000 J. Chem. Phys. 113 9978 Google Scholar
[32]	He B, Chi S T, Ye A J, Mi P H, Zhang L W, Pu B W, Zou Z Y, Ran Y B, Zhao Q, Wang D, Zhang W Q, Zhao J T, Adams S, Avdeev M, Shi S Q 2020 Sci. Data 7 151 Google Scholar
[33]	Streltsov V A, Belokoneva E L, Tsirelson V G, Hansen N K 1993 Acta Crystallogr., Sect. B 49 147 Google Scholar
[34]	Xie Y, Yu H T, Yi T F, Zhu Y R 2014 ACS Appl. Mater. Interfaces 6 4033 Google Scholar
[35]	Andersson A S, Kalska B, Hggstrm L, Thomas J O 2000 Solid State Ionics 130 41 Google Scholar
[36]	Wang Y, Wang Y, Hosono, E, Wang K Zhou H 2008 Angew. Chem. 47 7461 Google Scholar
[37]	张华, 唐元昊, 周薇薇, 李沛娟, 施思齐 2010 物理学报 59 5135 Google Scholar Zhang H, Tang Y H, Zhou W W, Li P J, Shi S Q 2010 Acta Phys. Sin. 59 5135 Google Scholar
[38]	Maxisch T, Ceder G 2006 Phys. Rev. B 73 174112 Google Scholar
[39]	Wu Z, Hao X, Liu X, Meng J 2007 Phys. Rev. B 75 054115 Google Scholar
[40]	Hill R 1952 Proc. Phys. Soc. 65 349 Google Scholar
[41]	Caravaca M A, Mino J C, Perez V J, Casali R A, Ponce C A 2009 J. Phys. Condens. Matter 21 015501 Google Scholar
[42]	Pugh S F 2009 Philos. Mag. 45 823 Google Scholar
[43]	Zhuang Y, Zou Z Y, Lu B, Li Y J, Wang D, Avdeev M, Shi S Q 2020 Chin. Phys. B 29 068202 Google Scholar
[44]	Morgan D, Van der Ven A, Ceder G 2004 Electrochem. Solid-State Lett. 7 A30 Google Scholar
[45]	Ouyang C Y, Shi S Q, Wang Z X, Huang X J, Chen L Q 2004 Phys. Rev. B 69 104303 Google Scholar

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First-principles study of properties of rare-earth-doped LiFePO₄

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Corresponding author: Wu Mu-Sheng, smwu@jxnu.edu.cn

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First-principles study of properties of rare-earth-doped LiFePO4

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Corresponding author: Wu Mu-Sheng, smwu@jxnu.edu.cn

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First-principles study of properties of rare-earth-doped LiFePO₄