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Lee, Hosik
Computational Advanced Nanomechanics Lab
Research Interests
  • Band-Structure analysis by DFT

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Graphdiyne as a high-capacity lithium ion battery anode material

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Title
Graphdiyne as a high-capacity lithium ion battery anode material
Author
Jang, ByungryulKoo, JahyunPark, MinwooLee, HosikNam, JaewookKwon, YongkyungLee, Hoonkyung
Keywords
HYDROGEN STORAGE; GRAPHYNE SUBSTRUCTURES; DECORATED GRAPHYNE; MOBILITY
Issue Date
201312
Publisher
AMER INST PHYSICS
Citation
APPLIED PHYSICS LETTERS, v.103, no.26, pp.263904 -
Abstract
Using the first-principles calculations, we explored the feasibility of using graphdiyne, a 2D layer of sp and sp2 hybrid carbon networks, as lithium ion battery anodes. We found that the composite of the Li-intercalated multilayer α-graphdiyne was C6Li7.31 and that the calculated voltage was suitable for the anode. The practical specific/volumetric capacities can reach up to 2719 mAh g-1/2032 mAh cm-3, much greater than the values of ∼372 mAh g-1/∼818 mAh cm -3, ∼1117 mAh g-1/∼1589 mAh cm-3, and ∼744 mAh g-1 for graphite, graphynes, and γ-graphdiyne, respectively. Our calculations suggest that multilayer α-graphdiyne can serve as a promising high-capacity lithium ion battery anode.
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DOI
http://dx.doi.org/10.1063/1.4850236
ISSN
0003-6951
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MNE_Journal Papers
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