Odkhuu, Dorj Jung, Dong Hyun Lee, Hosik Han, Sang Soo Choi, Seung-Hoon Ruoff, Rodney S. Park, Noejung 2024-01-20T10:34:32Z 2024-01-20T10:34:32Z 2021-09-05 2014-01 0008-6223 https://pubs.kist.re.kr/handle/201004/127262 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. English PERGAMON-ELSEVIER SCIENCE LTD INITIO MOLECULAR-DYNAMICS GRAPHITIC CARBON SPONGY CARBON STORAGE LI ADSORPTION DIFFUSION CAPACITY GRAPHENE C-60 Negatively curved carbon as the anode for lithium ion batteries Article 10.1016/j.carbon.2013.08.033 1 CARBON, v.66, pp.39 - 47 CARBON 66 39 47 scie scopus 000327575200005 2-s2.0-84886776730 Chemistry, Physical Materials Science, Multidisciplinary Chemistry Materials Science Article STORAGE LI ADSORPTION DIFFUSION CAPACITY GRAPHENE C-60 INITIO MOLECULAR-DYNAMICS GRAPHITIC CARBON SPONGY CARBON Negatively curved carbon Lithium ion battery Anode Density functional theory