Journal
CARBON
Volume 66, Issue -, Pages 39-47Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2013.08.033
Keywords
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Funding
- Industrial Strategic Technology Development Program [10041589]
- Ministry of Knowledge Economy, Republic of Korea
- National Research Foundation of Korea (NRF) [2012R1A1A2043431]
- Basic Science Research Program through the National Research Foundation of Korea (NRF)
- Ministry of Education [NRF-2013R1A1A2007910]
- National Research Foundation of Korea [2012R1A1A2043431] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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The inclusion of heptagonal, octagonal, or larger rings in an sp(2)-bonded carbon network introduces negative Gaussian curvature that can lead to a high network porosity. Here we investigated a particular negatively curved nonplanar sp(2)-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. (C) 2013 Elsevier Ltd. All rights reserved.
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