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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Negatively curved carbon as the anode for lithium ion batteries

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Title
Negatively curved carbon as the anode for lithium ion batteries
Author
Odkhuu, DorjJung, Dong HyunLee, HosikHan, Sang SooChoi, Seung-HoonRuoff, Rodney S.Park, Noejung
Keywords
INITIO MOLECULAR-DYNAMICS; GRAPHITIC CARBON; SPONGY CARBON; STORAGE; LI; ADSORPTION; DIFFUSION; CAPACITY; GRAPHENE; C-60
Issue Date
201401
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Citation
CARBON, v.66, no., pp.39 - 47
Abstract
The inclusion of heptagonal, octagonal, or larger rings in an sp2-bonded carbon network introduces negative Gaussian curvature that can lead to a high network porosity. Here we investigated a particular negatively curved nonplanar sp2-carbon structure namely 688P schwarzite, with a view toward the possible use of negatively curved carbons as lithium ion battery anodes. Our first principles calculations show that the presence of pores in schwarzites can lead to three-dimensional Li ion diffusion paths with relatively small energy barriers. We calculated the binding energy of Li (which donates 1 electron to the schwarzite) in different positions in the schwarzite structure, and the open-circuit voltage (OCV) with respect to Li metal and found that this schwarzite has a positive OCV for a Li concentration as high as LiC4. The advantages of the particular schwarzite studied here for use as an anode are expected to be present in other sp2-bonded carbon networks that feature large polygonal rings.
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DOI
http://dx.doi.org/10.1016/j.carbon.2013.08.033
ISSN
0008-6223
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