Lithium storage on graphdiyne predicted by DFT calculations

Sun, Chenghua and Searles, Debra J. (2012) Lithium storage on graphdiyne predicted by DFT calculations. Journal of Physical Chemistry C, 116 50: 26222-26226. doi:10.1021/jp309638z

Author Sun, Chenghua
Searles, Debra J.
Title Lithium storage on graphdiyne predicted by DFT calculations
Journal name Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7447
Publication date 2012-12
Year available 2012
Sub-type Article (original research)
DOI 10.1021/jp309638z
Volume 116
Issue 50
Start page 26222
End page 26226
Total pages 5
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2013
Language eng
Formatted abstract
Graphdiyne (GD) is a new carbon allotrope, consisting of an sp- and sp 2-hybridized carbon network. In this work, density functional theory calculations are carried out to investigate the adsorption and diffusion of lithium (Li) atoms on GD monolayers, and the results are compared with those for graphyne and graphene monolayers. High-capacity Li storage, as LiC3, has been predicted, and the preferred adsorption sites for Li have been identified computationally. Moreover, it is found that Li can easily diffuse on the GD monolayer with moderate barriers of 0.18 to 0.84 eV. The predicted high capacity and mobility indicate that GD may offer excellent performance as the anode of lithium batteries.
Keyword Carbon allotrope
Lithium batteries
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

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Created: Fri, 01 Feb 2013, 14:39:15 EST by Mrs Louise Nimwegen on behalf of Aust Institute for Bioengineering & Nanotechnology