Carbyne bundles for a lithium-ion-battery anode

• Published in: Journal of the Korean Physical Society Vol. 63; no. 5; pp. 1014 - 1018
• Main Authors: Park, Minwoo, Lee, Hoonkyung
• Format: Journal Article
• Language: English
• Published: Dordrecht Springer Netherlands 01.09.2013; 한국물리학회
• Subjects: Mathematical and Computational Physics; Particle and Nuclear Physics; Physics; Physics and Astronomy; Theoretical; 물리학; Lithium-ion-battery anodes; Density functional theory; Carbyne
• ISSN: 0374-4884; 1976-8524
• DOI: 10.3938/jkps.63.1014

Carbyne, an infinite chain of sp-bonded carbon atoms, may be an effective material for energy storage applications, such as lithium-ion batteries, owing to its extremely large surface area (∼11000 m 2 g −1 ). Using first principles density functional calculations, we explored the possibilities of carbyne bundles for use in lithium-ion-battery anodes. A composite of a stable Li-intercalated carbyne bundle has the formula C 6 Li 13 . The open circuit voltage of the battery made with a carbyne bundle ranges from ∼0.3 to ∼0.9 V with changing concentration x (C 6 Li x ), meeting the voltage requirement for anodes. The Li-intercalated carbyne bundle (C 6 Li 13 ) possesses specific and volumetric capacities of ∼4840 mAh g −1 and ∼2038 mAh cm −3 , respectively, which are much greater than the corresponding values for graphite of ∼370 mAh g −1 and ∼820 mAh cm −3 . We propose that carbyne bundles can serve as high-capacity lithium-ion-battery anodes.