The Structure of Carbon Nanotube Exohedral Complexes with Lithium in a Wide Range of Concentrations

Abstract:

The sorption properties of the outer surface of carbon nanotubes with respect to lithium are studied in connection with the search for new materials for lithium battery electrodes. The regularities of the atom ensemble structure with the increased adsorbate concentration have been investigated using ab initio method of computer modeling. Carbon nanotubes (7.7) fragment containing 112 carbon and up to 50 lithium atoms was studied. It is shown that the process of the sequential filling of the nanotube surface by adsorbate consists of two stages. The first of them (the concentration of Li is less than 8 – 9 at. %): distribution of adsorbate atoms on the surface of the tube is determined by the Coulomb repulsion of lithium ions. Chemical interaction between lithium atoms becomes significant at concentration 9 at. %. It leads to the formation of structures such as trimers and tetramers of lithium.

• Periodical: Materials Science Forum (Volume 870)
• Pages: 135-140
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.870.135
• Online since: September 2016
• Authors: S.A. Sozykin*, V.P. Beskachko, G.P. Vyatkin
• Keywords: Ab Initio Modeling, Adsorption, Carbon Nanotube, Lithium

References

[1] J.W. Fergus, Recent developments in cathode materials for lithium ion batteries, Journal of Power Sources. 195 (2010) 939-954.

DOI: 10.1016/j.jpowsour.2009.08.089

[2] B. Gao, A. Kleinhammes, X.P. Tang, C. Bower, L. Fleming, Y. Wu, O. Zhou, Electrochemical intercalation of single-walled carbon nanotubes with lithium, Chemical Physics Letters. 307 (1999) 153-157.

DOI: 10.1016/s0009-2614(99)00486-8

[3] J. Zhao, A. Buldum, J. Han, J.P. Lu, First-Principles Study of Li-Intercalated Carbon Nanotube Ropes, Phys. Rev. Lett. 85 (2000) 1706-09.

DOI: 10.1103/physrevlett.85.1706

[4] W. Kong, L. Sun, Y. Wu, K. Jiang, Q. Li, J. Wang, S. Fan, Binder-free polymer encapsulated sulfur-carbon nanotube composite cathodes for high performance lithium batteries, Carbon. 96 (2016) 1053-1059.

DOI: 10.1016/j.carbon.2015.10.062

[5] T.K. Kim, C.S. Rustomji, H. -M. Cho, D. Chun, J. -Y. Jung, E. Caldwell, S. Jin, Multi-wall carbon nanotube-embedded lithium cobalt phosphate composites with reduced resistance for high-voltage lithium-ion batteries, Electronic Materials Letters. 12 (2016).

DOI: 10.1007/s13391-015-5310-8

[6] M. Ye, C. Hu, L. Lv, L. Qu, Graphene-winged carbon nanotubes as high-performance lithium-ion batteries anode with super-long cycle life, Journal of Power Sources. 305 (2016) 106-114.

DOI: 10.1016/j.jpowsour.2015.11.098

[7] X. Li, M. Rao, W. Li, Sulfur encapsulated in porous carbon nanospheres and coated with conductive polyaniline as cathode of lithium–sulfur battery, Journal of Solid State Electrochemistry. 20 (2016) 153-161.

DOI: 10.1007/s10008-015-3013-6

[8] S. Yoon, S. Lee, S. Kim, K. -W. Park, D. Cho, Y. Jeong, Carbon nanotube film anodes for flexible lithium ion batteries, Journal of Power Sources. 279 (2015) 495-501.

DOI: 10.1016/j.jpowsour.2015.01.013

[9] E.Y. Matsubara, C. Luengo, J.M. Rosolen, Lithium-doped endohedral single-walled carbon nanotubes can arise during tube growth, Chemical Physics Letters. 590 (2013) 175-179.

DOI: 10.1016/j.cplett.2013.10.077

[10] S.A. Sozykin, V.P. Beskachko, Structure of endohedral complexes of carbon nanotubes encapsulated with lithium and sodium, Molecular Physics. 111 (2013) 930-938.

DOI: 10.1080/00268976.2012.760049

[11] M. Khantha, N.A. Cordero, J.A. Alonso, M. Cawkwell, L.A. Girifalco, Interaction and concerted diffusion of lithium in a (5, 5) carbon nanotube, Physical Review B. 78 (2008) 115430.

DOI: 10.1103/physrevb.78.115430

[12] G. Mpourmpakis, E. Tylianakis, D. Papanikolaou, G. Froudakis, Theoreical study of alkaline metal cations in carbon nanotubes, Reviews on Advanced Materials Science. 11 (2006) 92-97.

[13] Y. Liu, H. Yukawa, M. Morinaga, First-principles study on lithium absorption in carbon nanotubes. Computational Materials Science. 30 (2004) 50-56.

DOI: 10.1016/j.commatsci.2004.01.035

[14] K.S. Virdi, K.C.H. Kumar, First-principle Investigation of Lithium Intercalation Behavior of a (3; 3), Materials Science Forum. 736 (2013) 27-31.

DOI: 10.4028/www.scientific.net/msf.736.27

[15] M. Soler, E. Artacho, J.D. Gale, A. Garc, J. Junquera, P. Ordej, S. Daniel, The SIESTA method for ab initio order- N materials, J. Phys.: Condens. Matter. 14 (2002) 2745-2779.

DOI: 10.1088/0953-8984/14/11/302

[16] Information on http: /supercomputer. susu. ac. ru/en.

[17] H.J. Monkhorst, J. Pack, Special points for Brillouin-zone integrations, Physical Review B. 13 (1976) 5288-5192.

DOI: 10.1103/physrevb.13.5188

[18] M. Senami, Y. Ikeda, A. Fukushima, A. Tachibana, Theoretical study of adsorption of lithium atom on carbon nanotube, AIP ADVANCES. 1 (2011) 042106.

DOI: 10.1063/1.3651182

[19] A.L. Companion, A new diatomics-in-molecules study of Li3 and Li4, Chemical Physics Letters. 56 (1978) 500-502.

DOI: 10.1016/0009-2614(78)89025-3

[20] B.M. Smirnov, A.S. Yatsenko, Properties of dimers, Physics-Uspekhi. 39 (1996) 211-230.

[21] Y. Liu, H. Yukawa, M. Morinaga, Local electronic structure of lithium absorbed in carbon nanotubes, Molecular Crystals and Liquid Crystals. 387 (2002) 323-329.

DOI: 10.1080/10587250215235