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Curvature drastically changes diffusion properties of Li and Na on graphene

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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.

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Acknowledgments

This work was supported by Tier 1 AcRF grant (R-265-000-430-133) of the Ministry of Education of Singapore.

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Authors and Affiliations

  1. Bioinformatics Institute, 30 Biopolis Street, #07-10 Matrix, Singapore, 138671, Singapore

    Yang Wei Koh

  2. Department of Mechanical Engineering, National University of Singapore, 9 Engineering Drive 1, Block EA #07-08, 117576, Singapore, Singapore

    Sergei Manzhos

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  1. Yang Wei Koh
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Correspondence to Sergei Manzhos.

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For supplementary material for this article, please visit {rs|http://dx.doi.org/10.1557/mrc.2013.24|url|}

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Koh, Y.W., Manzhos, S. Curvature drastically changes diffusion properties of Li and Na on graphene. MRS Communications 3, 171–175 (2013). https://doi.org/10.1557/mrc.2013.24

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