Please wait a minute...
Chin. Phys. B, 2021, Vol. 30(3): 038202    DOI: 10.1088/1674-1056/abd77e

Adsorption of propylene carbonate on the LiMn2O4 (100) surface investigated by DFT + U calculations

Wei Hu(胡伟)1, Wenwei Luo(罗文崴)1,†, Hewen Wang(王鹤文)2, and Chuying Ouyang(欧阳楚英)1
1 Department of Physics, Laboratory of Computational Materials Physics, Jiangxi Normal University, Nanchang 330022, China; 2 College of Chemistry and Chemical Engineering, Hubei Key Laboratory for Processing and Application of Catalytic Materials, Huanggang Normal University, Huanggang 438000, China
Abstract  Understanding the mechanism of the interfacial reaction between the cathode material and the electrolyte is a significant work because the interfacial reaction is an important factor affecting the stability, capacity, and cycling performance of Li-ion batteries. In this work, spin-polarized density functional theory calculations with on-site Coulomb energy have been employed to study the adsorption of electrolyte components propylene carbonate (PC) on the LiMn2O4 (100) surface. The findings show that the PC molecule prefers to interact with the Mn atom on the LiMn2O4 (100) surface via the carbonyl oxygen (O c), with the adsorption energy of -1.16 eV, which is an exothermic reaction. As the adsorption of organic molecule PC increases the Mn atoms coordination with O atoms on the (100) surface, the Mn3 + ions on the surface lose charge and the reactivity is substantially decreased, which improves the stability of the surface and benefits the cycling performance.
Keywords:  Li-ions batteries      electrolyte      density functional theory      surface      propylene carbonate  
Published:  18 February 2021
PACS:  82.47.Aa (Lithium-ion batteries)  
  81.05.Hd (Other semiconductors)  
  82.20.Ej (Quantum theory of reaction cross section)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51962010).
Corresponding Authors:  Corresponding author. E-mail:   

Cite this article: 

Wei Hu(胡伟), Wenwei Luo(罗文崴), Hewen Wang(王鹤文), and Chuying Ouyang(欧阳楚英) Adsorption of propylene carbonate on the LiMn2O4 (100) surface investigated by DFT + U calculations 2021 Chin. Phys. B 30 038202

1 Goodenough J B and Park K 2013 J. Am. Chem. Soc. 135 1167
2 Fergus J W 2010 J. Power Sources 195 939
3 Lu L G, Han X B, Li J Q, Hua J F and Ouyang M G 2013 J. Power Sources 226 272
4 Armand M and Tarascon J M 2008 Nature 451 652
5 Wu M S, Xu B and Ouyang C Y 2016 Chin. Phys. B 25 018206
6 Shi S Q, Ouyang C Y, Lei M S and Tang W H 2007 J. Power Sources 171 908
7 Moriwake H, Kuwabara A, Fisher C A J, Huang R, Hitosugi T, Ikuhara Y H, Oki H and Ikuhara Y 2013 Adv. Mater. 25 618
8 Yahia H B, Shikano M and Kobayashi H 2013 Chem.Mater. 25 3687
9 Ning F H, Li S, Xu B and Ouyang C Y 2014 Solid State Ionics 263 46
10 Ning F H, Xu B, Shi J, Wu M S, Hu Y Q and Ouyang C Y 2016 J. Phys. Chem. C 120 18428
11 Liu H, Tong Y, Kuwata N, Osawa M, Kawamura J and Ye S 2009 J. Phys. Chem. C 113 20531
12 Ouyang C Y, Shi S Q and Lei M S 2009 J. Alloy. Compd. 474 370
13 Ouyang C Y, Du Y L, Shi S Q and Lei M S 2009 Phys. Lett. A 373 2796
14 Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J and Chen L Q 2004 Europhys. Lett. 67 28
15 Ouyang C Y, Zeng X M, S?ljivancanin Z and Baldereschi A 2010 J. Phys. Chem. C 114 4756
16 Xiao L, Xiao J, Yu X, Yan P, Zheng J, Engelhard M, Bhattacharya P, Wang C, Yang X Q and Zhang J G 2015 Nano Energy 16 143
17 Wang Z Q, Chen Y C and Ouyang C Y 2014 Phys. Lett. A 378 2449
18 Xiao R J, Li H and Chen L Q 2012 Chem. Mater. 24 4242
19 Shi S Q, Liu L J, Ouyang C Y, Wang D S, Wang Z Q, Chen L Q and Huang X J 2003 Phys. Rev. B 68 195108
20 Ouyang C Y, Shi S Q, Wang Z X, Huang X J and Chen L Q 2004 Phys. Rev. B 69 104303
21 Takahashi M, Tobishima S, Takei K and Sakurai Y 2002 Solid State Ionics 148 283
22 Zhang H, Tang Y H, Shen J Q, Xin X G, Cui L X, Chen L J, Ouyang C Y, Shi S Q and Chen L Q 2011 Appl. Phys. A 104 529
23 Chen Y C, Xie K, Pan Y, Zheng C M and Wang H L 2011 Chin. Phys. B 20 28201
24 Lee M J, Lee S, Oh P, Kim Y and Cho J 2014 Nano Lett. 14 993
25 Zhang Z F, Chen Z L, Wang G J, Ren H, Pan M, Xiao L L, Wu K C, Zhao L T, Yang J Q, Wu Q G, Shu J, Wang D J, Zhang H L, Huo N and Li J 2016 Phys. Chem. Chem. Phys. 18 6893
26 Liu W W, Wang D, Wang Z F, Deng J G, Lau W and Zhang Y N 2017 Phys. Chem. Chem. Phys. 19 6481
27 Komaba S, Kaplan B, Ohtsuka T, Kataoka Y, Kumagai N and Groult H 2003 J. Power Sources 119-121 378
28 Leggesse E G, Tsau K, Liu Y, Nachimuthu S and Jiang J 2016 Electrochim. Acta 210 61
29 Han Z H, Jia X Z, Zhan H and Zhou Y H 2013 Electrochim. Acta 114 772
30 Zhou F, Cococcioni M, Marianetti C A, Morgan D and Ceder G 2004 Phys. Rev. B 70 235121
31 Hautier G, Ong S P, Jain A, Moore C J and Ceder G 2012 Phys. Rev. B 85 155208
32 Shi S Q, Gao J, Liu Y, Zhao Y, Wu Q, Ju W W, Ouyang C Y and Xiao R J 2016 Chin. Phys. B 25 18212
33 Morgan B J and Watson G W 2007 Surf. Sci. 601 5034
34 Hu W, Wang H W, Luo W W, Xu B and Ouyang C Y 2020 Solid State Ionics 347 115257
35 Ouyang C Y, \vSljivan\vcanin \vZ and Baldereschi A 2010 J. Chem. Phys. 133 204701
36 Shi Y S, Zhu S M, Zhu C L, Li Y, Chen Z X and Zhang D 2015 Electrochim. Acta 154 17
[1] Super-resolution imaging of low-contrast periodic nanoparticle arrays by microsphere-assisted microscopy
Qin-Fang Shi(石勤芳), Song-Lin Yang(杨松林), Yu-Rong Cao(曹玉蓉), Xiao-Qing Wang(王晓晴), Tao Chen(陈涛), and Yong-Hong Ye(叶永红). Chin. Phys. B, 2021, 30(4): 040702.
[2] Detailed structural, mechanical, and electronic study of five structures for CaF 2 under high pressure
Ying Guo(郭颖), Yumeng Fang(方钰萌), and Jun Li(李俊). Chin. Phys. B, 2021, 30(3): 030502.
[3] Design and verification of a broadband highly-efficient plasmonic circulator
Jianfei Han(韩建飞), Shu Zhen(甄姝), Weihua Wang(王伟华), Kui Han(韩奎), Haipeng Li(李海鹏), Lei Zhao(赵雷), and Xiaopeng Shen(沈晓鹏). Chin. Phys. B, 2021, 30(3): 034102.
[4] Enhanced thermoelectric properties in two-dimensional monolayer Si2BN by adsorbing halogen atoms
Cheng-Wei Wu(吴成伟), Changqing Xiang(向长青), Hengyu Yang(杨恒玉), Wu-Xing Zhou(周五星), Guofeng Xie(谢国锋), Baoli Ou(欧宝立), and Dan Wu(伍丹). Chin. Phys. B, 2021, 30(3): 037304.
[5] CCSD(T) study on the structures and chemical bonds of AnO molecules (An=Bk-Lr)
Xiyuan Sun(孙希媛), Pengfei Yin(殷鹏飞), Kaiming Wang(王开明), and Gang Jiang(蒋刚). Chin. Phys. B, 2021, 30(3): 033101.
[6] Efficient manipulation of terahertz waves by multi-bit coding metasurfaces and further applications of such metasurfaces
Yunping Qi(祁云平) Baohe Zhang(张宝和), Jinghui Ding(丁京徽), Ting Zhang(张婷), Xiangxian Wang(王向贤), and Zao Yi(易早). Chin. Phys. B, 2021, 30(2): 024211.
[7] First-principles study of co-adsorption behavior of O2 and CO2 molecules on δ -Pu(100) surface
Chun-Bao Qi(戚春保), Tao Wang(王涛), Ru-Song Li(李如松), Jin-Tao Wang(王金涛), Ming-Ao Qin(秦铭澳), and Si-Hao Tao(陶思昊). Chin. Phys. B, 2021, 30(2): 026601.
[8] Influence of an inserted bar on the flow regimes in the hopper
Yi Peng(彭毅), Sheng Zhang(张晟), Mengke Wang(王梦柯), Guanghui Yang(杨光辉), Jiangfeng Wan(万江锋), Liangwen Chen(陈良文), and Lei Yang(杨磊). Chin. Phys. B, 2021, 30(2): 028101.
[9] Insights into the physical properties and anisotropic nature of ErPdBi with an appearance of low minimum thermal conductivity
S K Mitro, R Majumder, K M Hossain, Md Zahid Hasan, Md Emran Hossain, and M A Hadi. Chin. Phys. B, 2021, 30(1): 016203.
[10] Stable water droplets on composite structures formed by embedded water into fully hydroxylated β-cristobalite silica
Hanqi Gong(龚菡琪), Chonghai Qi(齐崇海), Junwei Yang(杨俊伟), Jige Chen(陈济舸), Xiaoling Lei(雷晓玲), Liang Zhao(赵亮), and Chunlei Wang(王春雷). Chin. Phys. B, 2021, 30(1): 010503.
[11] Optical properties of several ternary nanostructures
Xiao-Long Tang(唐小龙), Xin-Lu Cheng(程新路), Hua-Liang Cao(曹华亮), and Hua-Dong Zeng(曾华东). Chin. Phys. B, 2021, 30(1): 017803.
[12] Plasmonic characteristics of suspended graphene-coated wedge porous silicon nanowires with Ag partition
Xu Wang(王旭), Jue Wang(王珏), Tao Ma(马涛), Heng Liu(刘恒), and Fang Wang(王芳). Chin. Phys. B, 2021, 30(1): 014207.
[13] Tolman length of simple droplet: Theoretical study and molecular dynamics simulation
Shu-Wen Cui(崔树稳), Jiu-An Wei(魏久安), Qiang Li(李强), Wei-Wei Liu(刘伟伟), Ping Qian(钱萍), and Xiao Song Wang(王小松). Chin. Phys. B, 2021, 30(1): 016801.
[14] Broadband asymmetric transmission for linearly and circularly polarization based on sand-clock structured metamaterial
Tao Fu(傅涛), Xing-Xing Liu(刘兴兴), Guo-Hua Wen(文国华), Tang-You Sun(孙堂友), Gong-Li Xiao(肖功利), and Hai-Ou Li(李海鸥). Chin. Phys. B, 2021, 30(1): 014201.
[15] Enhanced circular dichroism of TDBC in a metallic hole array structure
Tiantian He(何田田), Qihui Ye(叶起惠), Gang Song(宋钢). Chin. Phys. B, 2020, 29(9): 097306.
No Suggested Reading articles found!