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Title: DFT study on nano structures of Sn/CNT complex for potential Li-Ion battery application
Authors: Zheng, J.W.
Nai, S.M.L.
Ng, M.F.
Wu, P.
Wei, J.
Gupta, M. 
Issue Date: 6-Aug-2009
Citation: Zheng, J.W., Nai, S.M.L., Ng, M.F., Wu, P., Wei, J., Gupta, M. (2009-08-06). DFT study on nano structures of Sn/CNT complex for potential Li-Ion battery application. Journal of Physical Chemistry C 113 (31) : 14015-14019. ScholarBank@NUS Repository.
Abstract: From first principles calculations, we investigate the adsorption of a number of Sn structures (a single atom, a cluster, and an atomic wire) on the inner and outer surfaces of single-walled carbon nanotubes (CNTs); with an interest in the potential applications of these systems to Li-ion batteries. We find that Sn clusters have a much weaker interaction with the CNTs than single Sn atoms and that the interaction of Sn with the outer surface of the CNT is about 2-3 times greater than with the inner surface. The Sn atomic wire is stable inside zigzag (n, 0) CNTs, when n is greater than 10; moreover, we find that the adsorption energy reaches a maximum (-0.19 eV) at n ) 14 or 15. Our simulation results explain well experimental observations and suggest that CNT-encapsulated Sn is a potential anode material for Li-ion batteries, with the ability to withstand the huge volume changes that occur upon Sn alloying with Li. © 2009 American Chemical Society.
Source Title: Journal of Physical Chemistry C
ISSN: 19327447
DOI: 10.1021/jp809266n
Appears in Collections:Staff Publications

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