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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 atmpemanzh@nus.edu.sg
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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.

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

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