First-principles study of high performance lithium/sodium storage of Ti3C2T2 nanosheets as electrode materials

doi:10.1088/1674-1056/ab592e

中国物理B ›› 2020, Vol. 29 ›› Issue (1): 16802-016802.doi: 10.1088/1674-1056/ab592e

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

First-principles study of high performance lithium/sodium storage of Ti₃C₂T₂ nanosheets as electrode materials

Li-Na Bai(白丽娜), Ling-Ying Kong(孔令莹), Jing Wen(温静), Ning Ma(马宁), Hong Gao(高红), Xi-Tian Zhang(张喜田)

1 Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, China;
2 School of Computer Science and Information Engineering, Harbin Normal University, Harbin 150025, China;
3 Department of Physics, Harbin Institute of Technology, Harbin 150001, China

收稿日期:2019-09-02 修回日期:2019-11-14 出版日期:2020-01-05 发布日期:2020-01-05
通讯作者: Xi-Tian Zhang E-mail:xtzhangzhang@hotmail.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51772069 and 51772070).

First-principles study of high performance lithium/sodium storage of Ti₃C₂T₂ nanosheets as electrode materials

Li-Na Bai(白丽娜)¹, Ling-Ying Kong(孔令莹)¹, Jing Wen(温静)¹, Ning Ma(马宁)², Hong Gao(高红)¹, Xi-Tian Zhang(张喜田)^1,3

1 Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, China;
2 School of Computer Science and Information Engineering, Harbin Normal University, Harbin 150025, China;
3 Department of Physics, Harbin Institute of Technology, Harbin 150001, China

Received:2019-09-02 Revised:2019-11-14 Online:2020-01-05 Published:2020-01-05
Contact: Xi-Tian Zhang E-mail:xtzhangzhang@hotmail.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51772069 and 51772070).

摘要/Abstract

摘要： Ti₃C₂T_x nanosheet, the first synthesized MXene with high capacity performance and charge/discharge rate, has attracted increasingly attention in renewable energy storage applications. By performing systematic density functional theory calculations, the theoretical capacity of the intrinsic structure of single- and multi-layered Ti₃C₂T₂ (T=F or O) corresponding to M (M=Li and Na) atoms are investigated. Theoretical volumetric capacity and gravimetric capacity are obtained, which are related to the stacking degree. The optimal ratios of capacity to structure are determined under different stacking degrees for understanding the influence of surface functional groups on energy storage performance. Its performance can be tuned by performing surface modification and increasing the interlayer distance. In addition, the reason for theoretical capacity differences of M atoms is analyzed, which is attributed to difference in interaction between the M-ions and substrate and the difference in electrostatic exclusion between adsorbed M-ions. These results provide an insight into the understanding of the method of efficiently increasing the energy storage performance, which will be useful for designing and using high performance electrode materials.

关键词: density functional theory, MXene, electrode materials

Abstract: Ti₃C₂T_x nanosheet, the first synthesized MXene with high capacity performance and charge/discharge rate, has attracted increasingly attention in renewable energy storage applications. By performing systematic density functional theory calculations, the theoretical capacity of the intrinsic structure of single- and multi-layered Ti₃C₂T₂ (T=F or O) corresponding to M (M=Li and Na) atoms are investigated. Theoretical volumetric capacity and gravimetric capacity are obtained, which are related to the stacking degree. The optimal ratios of capacity to structure are determined under different stacking degrees for understanding the influence of surface functional groups on energy storage performance. Its performance can be tuned by performing surface modification and increasing the interlayer distance. In addition, the reason for theoretical capacity differences of M atoms is analyzed, which is attributed to difference in interaction between the M-ions and substrate and the difference in electrostatic exclusion between adsorbed M-ions. These results provide an insight into the understanding of the method of efficiently increasing the energy storage performance, which will be useful for designing and using high performance electrode materials.

Key words: density functional theory, MXene, electrode materials

中图分类号: (Surface thermodynamics, surface energies)

68.35.Md

68.43.-h (Chemisorption/physisorption: adsorbates on surfaces) 68.43.Fg (Adsorbate structure (binding sites, geometry))

白丽娜, 孔令莹, 温静, 马宁, 高红, 张喜田. First-principles study of high performance lithium/sodium storage of Ti₃C₂T₂ nanosheets as electrode materials[J]. 中国物理B, 2020, 29(1): 16802-016802.

Li-Na Bai(白丽娜), Ling-Ying Kong(孔令莹), Jing Wen(温静), Ning Ma(马宁), Hong Gao(高红), Xi-Tian Zhang(张喜田). First-principles study of high performance lithium/sodium storage of Ti₃C₂T₂ nanosheets as electrode materials[J]. Chin. Phys. B, 2020, 29(1): 16802-016802.

参考文献 49

[1]	El-Kady M F, Ihns M, Li M P, Hwang J Y, Mousavi M F, Chaney L, Lech A T and Kaner R B 2015 Proc. Natl. Acad. Sci. USA 112 4233 doi: 10.1073/pnas.1420398112
[2]	Bhimanapati G R, Lin Z and Robinson J A 2015 ACS Nano 9 11509 doi: 10.1021/acsnano.5b05556
[3]	Wang G, Yang J, Park J, Gou X, Wang B, Liu H and Yao J 2008 J. Phys. Chem. C 112 8192 doi: 10.1021/jp710931h
[4]	Dikin D A, Stankovich S, Zimney E J, Piner R D, Dommett G H, Evmenenko G, Nguyen S T and Ruoff R S 2007 Nature 448 457 doi: 10.1038/nature06016
[5]	Zhou X F, Fang H Y and Tang C M 2014 Adv. Mater. 26 6622 doi: 10.1002/adma.201402322
[6]	Luan X W, Sun J P, Wang F G, Wei H L and Hu Y F 2019 Chin. Phys. B 28 026802 doi: 10.1088/1674-1056/28/2/026802
[7]	Zou F, Hu X, Li Z, Qie L, Hu C, Zeng R, Jiang Y and Huang Y 2014 Adv. Mater. 26 6622 doi: 10.1002/adma.201402322
[8]	Liu H, Neal A T, Zhu Z, Luo Z, Xu X, Tománek D and Ye P D 2014 ACS Nano 8 4033 doi: 10.1021/nn501226z
[9]	Mortazavi M J, Wang C, Deng J K, Shenoy V B and Medhekar N V 2014 J. Power Sources 268 279 doi: 10.1016/j.jpowsour.2014.06.049
[10]	Naguib M, Mashtalir O, Carle J, Presser V, Lu J, Hultman L, Gogotsi Y and Barsoum M W 2012 ACS Nano 6 1322 doi: 10.1021/nn204153h
[11]	Naguib M, Mochalin V N, Barsoum M W and Gogotsi Y 2014 Adv. Mater. 26 992 doi: 10.1002/adma.201304138
[12]	Khazaei M, Ranjbar A, Arai M, Sasaki T and Yunoki S 2017 J. Mater. Chem. C 5 2488
[13]	Khazaei M, Ranjbar A, Arai M, Sasaki T and Yunoki S 2017 J. Mater. Chem. C 5 2488
[14]	Zhang S J, Ji W X, Zhang C W, Zhang S F, Li P, Li S S and Yan S S 2018 Chin. Phys. Lett. 35 087303 doi: 10.1088/0256-307X/35/8/087303
[15]	Wang C, Peng Q Q, Fan X W, Liang W Y, Zhang F, Liu J and Zhang H 2018 Chin. Phys. B 27 094214 doi: 10.1088/1674-1056/27/9/094214
[16]	Barsoum M W 2000 Prog. Solid St. Chem. 28 201 doi: 10.1016/S0079-6786(00)00006-6
[17]	Xie Y, Naguib M, Mochalin V N, Barsoum M W, Gogotsi Y, Yu X Q, Nam K W, Yang X Q, Kolesnikov A I and Kent P R C 2014 J. Am. Chem. Soc. 136 6385 doi: 10.1021/ja501520b
[18]	Hope M A, Forse A C, Griffith K J, Lukatskaya M R, Ghidiu M, Gogotsi Y and Grey C P 2016 Phys. Chem. Chem. Phys. 18 5509 doi: 10.1039/C5CP06883E
[19]	Hong Ng V M, Huang, Zhou K, Lee P S, Que W X, Xu Z C and Kong L B 2017 J. Mater. Chem. A 5 3039 doi: 10.1039/C6TA06772G
[20]	Naguib M, Kurtoglu M, Presser V, Lu J, Niu J J, Heon M, Hultman L, Gogotsi Y and Barsoum M W 2011 Adv. Mater. 23 4248 doi: 10.1002/adma.201102306
[21]	Ren C E, Hatzell K B, Alhabeb M, Ling Z, Mahmoud K A and Gogotsi Y 2015 J. Phys. Chem. Lett. 6 4026 doi: 10.1021/acs.jpclett.5b01895
[22]	Ghidiu M, Lukatskaya M R, Zhao M Q, Gogotsi Y and Barsoum M W 2014 Nature 516 78 doi: 10.1038/nature13970
[23]	Hu T, Wang J M, Zhang H, Li Z J, Hu M M and Wang X H 2015 Phys. Chem. Chem. Phys. 17 9997 doi: 10.1039/C4CP05666C
[24]	Xie Y, Dall'Agnese Y, Naguib M, Gogotsi Y, Barsoum M W, Zhuang H L and Kent P R C 2014 ACS Nano 8 9606 doi: 10.1021/nn503921j
[25]	Tang Q, Zhou Z and Shen P W 2012 J. Am. Chem. Soc. 134 16909 doi: 10.1021/ja308463r
[26]	Yu Y X 2016 J. Phys. Chem. C 120 5288
[27]	Er D, Li J W, Naguib M, Gogotsi Y and Shenoy V B 2014 ACS Appl. Mater. Interfaces 6 11173 doi: 10.1021/am501144q
[28]	Xie Y and Kent P R C 2013 Phys. Rev. B 87 235441 doi: 10.1103/PhysRevB.87.235441
[29]	Zhan C, Sun W W, Xie Y, Jiang D and Kent P R C 2019 ACS Appl. Mater. Interfaces 11 24885 doi: 10.1021/acsami.9b00439
[30]	Lukatskaya M R, Mashtalir O, Ren C E, Dall'Agnese Y, Rozier P, Taberna P L, Naguib M, Simon P, Barsoum M W and Gogotsi Y 2013 Science 34 1502
[31]	Xiong D B, Li X F, Bai Z M and Lu S G 2018 Small 14 1703419 doi: 10.1002/smll.201703419
[32]	Kajiyama S, Szabova L, Sodeyama K, Iinuma H, Morita R, Gotoh K, Tateyama Y, Okubo M and Yamada A 2016 ACS Nano 10 3334 doi: 10.1021/acsnano.5b06958
[33]	Xie X Q, Kretschmer K, Anasori B, Sun B and Wang G X 2018 ACS Appl. Nano Mater. 1 505 doi: 10.1021/acsanm.8b00045
[34]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717 doi: 10.1088/0953-8984/14/11/301
[35]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671 doi: 10.1103/PhysRevB.46.6671
[36]	Grimme S J 2004 Comput. Chem. 25 1463 doi: 10.1002/jcc.20078
[37]	Wen J, Zhang X T and Gao H 2017 Phys. Chem. Chem. Phys. 19 9509 doi: 10.1039/C7CP00670E
[38]	Wen J, Zhang X T and Gao H 2018 Physica B: Condens. Matter 537 155 doi: 10.1016/j.physb.2018.02.012
[39]	Rao D W, Zhang L Y, Wang Y H, Meng Z S, Qian X Y, Liu J H, Shen X Q, Qiao G J and Lu R F 2017 J. Phys. Chem. C 121 11047 doi: 10.1021/acs.jpcc.7b00492
[40]	Weng H M, Ranjbar A, Liang Y, Song Z D, Khazaei M, Yunoki S, Arai M, Kawazoe Y, Fang Z and Dai X 2015 Phys. Rev. B 92 075436 doi: 10.1103/PhysRevB.92.075436
[41]	Hu T, Li Z J, Hu M M, Wang J M, Hu Q M, Li Q Z, Wang X H 2017 J. Phys. Chem. C 121 19254 doi: 10.1021/acs.jpcc.7b05675
[42]	Fu Q S, Wen J, Zhang N, Wu L L, Zhang M Y, Lin S Y, Gao H and Zhang X T 2017 RSC Adv. 7 11998 doi: 10.1039/C7RA00126F
[43]	Jin Q, Zhang N, Zhu C C, Gao H and Zhang X T 2018 Nanoscale 10 16935 doi: 10.1039/C8NR05749D
[44]	Mashtalir O, Naguib M, Mochalin V N, DallAgnese Y, Heon M, Barsoum M W and Gogotsi Y 2013 Nat. Commun. 4 1716 doi: 10.1038/ncomms2664
[45]	Guo X, Xie X, Choi S, Zhao Y, Liu H, Wang C, Chang S and Wang G 2017 J. Mater. Chem. A 5 12445 doi: 10.1039/C7TA02689G
[46]	Xie X, Zhao M Q, Anasori B, Maleski K, Ren C E, Li J, Byles B W, Pomerantseva E, Wang G and Gogotsi Y 2016 Nano Energy 26 513 doi: 10.1016/j.nanoen.2016.06.005
[47]	Zhang X, Zhang Z H and Zhou Z 2018 J. Energy Chem. 27 73 doi: 10.1016/j.jechem.2017.08.004
[48]	Liu F F, Liu Y C, Zhao X D, Liu X B and Fan L Z 2019 J. Mater. Chem. A 7 16712 doi: 10.1039/C9TA02212K
[49]	Liu Y Y, Merinov B V and Goddard A 2016 Proc. Natl. Acad. Sci. USA 13 3735

First-principles study of high performance lithium/sodium storage of Ti₃C₂T₂ nanosheets as electrode materials

First-principles study of high performance lithium/sodium storage of Ti₃C₂T₂ nanosheets as electrode materials

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