Hostname: page-component-586b7cd67f-l7hp2 Total loading time: 0 Render date: 2024-11-30T07:31:39.109Z Has data issue: false hasContentIssue false
  • English
  • Français

Curvature drastically changes diffusion properties of Li and Na on graphene

Published online by Cambridge University Press:  18 July 2013

Yang Wei Koh  and
Sergei Manzhos
Yang Wei Koh
Affiliation:
Bioinformatics Institute, 30 Biopolis Street, #07-10 Matrix, Singapore 138671, Singapore
Sergei Manzhos*
Affiliation:
Department of Mechanical Engineering, National University of Singapore, 9 Engineering Drive 1, Block EA #07-08, 117576 Singapore, Singapore
*
Address all correspondence to Sergei Manzhos at[email protected]
Get access

Abstract

We present a comparative ab initio study of surface diffusion of Li and Na on planar and curved graphene. The barrier for diffusion is ~0.1 eV lower for Na than for Li, and is changed significantly by curvature. The maximum change is similar for Li for Na, of the order of ±0.1 eV on the convex and concave sides. The difference in barrier for metal atoms adsorbed on the concave and convex sides can reach 0.2 eV. This modulation of the diffusion barrier by curvature is therefore expected to affect significantly the rate capability of graphene-based anodes.

Type
Research Letters
Information
MRS Communications , Volume 3 , Issue 3 , September 2013 , pp. 171 - 175
Copyright
Copyright © Materials Research Society 2013 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1Thackeray, M.M., Wolverton, C., and Isaacs, E.D.: Electrical energy storage for transportation – approaching the limits of, and going beyond, lithium-ion batteries. Energy Environ. Sci. 5, 7854 (2012).Google Scholar
2Barbour, E., Grant Wilson, I.A., Bryden, I.G., McGregor, P.G., Mulheran, P.A., and Hall, P.J.: Towards an objective method to compare energy storage technologies: development and validation of a model to determine the upper boundary of revenue available from electrical price arbitrage. Energy Environ. Sci. 5, 5425 (2012).CrossRefGoogle Scholar
3Shukla, A.K. and Kumar, T.P.: Lithium economy: will it get the electric traction? J. Phys. Chem. Lett. 4, 551 (2013).Google Scholar
4Fan, X., Zheng, W.T., and Kuo, J.-L.: Adsorption and diffusion of Li on pristine and defective graphene. ACS Appl. Mater. Interfaces 4, 2432 (2012).CrossRefGoogle Scholar
5Zhou, L.-J., Hou, Z.F., and Wu, L-.M.: First-principles study of lithium adsorption and diffusion on graphene with point defects. J. Phys. Chem. C 116, 21780 (2012).CrossRefGoogle Scholar
6Uthaisar, C. and Barone, V.: Edge effects on the characteristics of Li diffusion in graphene. Nano Lett. 10, 28238 (2010).Google Scholar
7Fang, Y., Lv, Y., Che, R., Wu, H., Zhang, X., Gu, D., Zheng, G., and Zhao, D.: Two-dimensional mesoporous carbon nanosheets and their derived graphene nanosheets: synthesis and efficient lithium ion storage. J. Am. Chem. Soc. 135, 1524 (2013).Google Scholar
8Luo, B., Fang, Y., Wang, B., Zhou, J., Song, H., and Zhi, L.: Two dimensional graphene-SnS2 hybrids with superior rate capability for lithium ion storage. Energy Environ. Sci. 5, 5226 (2012).Google Scholar
9Gu, Y., Xu, Y., and Wang, Y.: Graphene-wrapped CoS nanoparticles for high-capacity lithium-ion storage. ACS Appl. Mater. Interfaces 5, 801 (2013).Google Scholar
10Meyer, J.C., Geim, A.K., Katsnelson, M.I., Novoselov, K.S.N., Booth, T.J., and Roth, S.: The structure of suspended graphene. Nature 446, 60 (2007).Google Scholar
11Lian, P., Zhu, X., Liang, S., Li, Z., Yang, W., and Wanga, H.: Large reversible capacity of high quality graphene sheets as an anode material for lithium-ion batteries. Electrochim. Acta 55, 3909 (2010).Google Scholar
12Guo, P., Song, H., and Chen, X.: Electrochemical performance of graphene nanosheets as anode material for lithium-ion batteries. Electrochem. Commun. 11, 1320 (2009).CrossRefGoogle Scholar
13Tozzini, V. and Pellegrini, V.: Reversible hydrogen storage by controlled buckling of graphene layers. J. Phys. Chem. C 115, 25523 (2011).Google Scholar
14Lee, J.-U., Yoon, D., and Cheong, H.: Estimation of Young's modulus of graphene by Raman spectroscopy. Nano Lett. 12, 4444 (2012).Google Scholar
15Khantha, M., Cordero, N.A., Alonso, J.A., Cawkwell, M., and Girifalco, L.A.: Interaction and concerted diffusion of lithium in a (5,5) carbon nanotube. Phys. Rev. B 78, 115430 (2008).CrossRefGoogle Scholar
16Landi, B.J., Ganter, M.J., Cress, C.D., DiLeo, R.A., and Raffaelle, R.P.: Carbon nanotubes for lithium ion batteries. Energy Environ. Sci. 2, 638 (2009).Google Scholar
17Kohn, W. and Sham, L.J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133 (1965).Google Scholar
18Perdew, J.P., Burke, K., and Ernzerhoff, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).CrossRefGoogle ScholarPubMed
19Soler, J.M., Artacho, E., Dale, J.D., Garcia, A., Junquera, J., Ordejon, P., and Sanchez-Portal, D.: The SIESTA method for ab initio order-N materials simulation. J. Phys. Condens. Matter 14, 2745 (2002).Google Scholar
20Troullier, N. and Martins, J.L.: Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43, 1993 (1991).Google ScholarPubMed
21Kattel, S., Atanassov, P., and Kiefer, B.: Density functional theory study of Ni–Nx/C electrocatalyst for oxygen reduction in alkaline and acidic media. J. Phys. Chem. C 116, 17378 (2012).Google Scholar
22Jiang, D., Sumpter, B.G., and Dai, S.: Unique chemical reactivity of a graphene nanoribbon's zigzag edge. J. Chem. Phys. 126, 134701 (2007).Google Scholar
23Rajesh, C., Majumder, C., Mizuseki, H., and Kawazoe, Y.: A theoretical study on the interaction of aromatic amino acids with graphene and single walled carbon nanotube. J. Chem. Phys. 130, 124911 (2009).CrossRefGoogle ScholarPubMed
24Boys, S.F. and Bernardi, F.: The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 19, 553 (1970).Google Scholar
25Choi, S.-M. and Jhi, S.-H.: Self-assembled metal atom chains on graphene nanoribbons. Phys. Rev. Lett. 101, 266105 (2008).Google Scholar
26Hwang, C.G., Shin, S.Y., Choi, S.-M., Kim, N.D., Uhm, S.H., Kim, H.S., Hwang, C.C., Noh, D.Y., Jhi, S.-H., and Chung, J.W.: Stability of graphene band structures against an external periodic perturbation: Na on graphene. Phys. Rev. B 79, 115439 (2009).Google Scholar
27Khantha, M., Cordero, N.A., Molina, L.M., Alonso, J.A., and Girifalco, L.A.: Interaction of lithium with graphene: an ab initio study. Phys. Rev. B 70, 125422 (2004).Google Scholar
28Jalbout, A.F., Ortiz, Y.P., and Seligman, T.H.: Spontaneous symmetry breaking and strong deformations in metal adsorbed graphene sheets. Chem. Phys. Lett. 564, 69 (2013).Google Scholar
29Malyi, O.I., Tan, T.L., and Manzhos, S.: A comparative computational study of structures, diffusion, and dopant interactions between Li and Na insertion into Si. Appl. Phys. Express 6, 027301 (2013).Google Scholar
30Humphrey, W., Dalke, A., and Schulten, K.: VMD – visual molecular dynamics. J. Mol. Graphics 14, 33 (1996).CrossRefGoogle ScholarPubMed
Supplementary material: File

Koh Supplementary Material

Appendix

Download Koh Supplementary Material(File)
File 1.9 MB