Carbyne bundles for a lithium-ion-battery anode

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 (similar to 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 C6Li13. The open circuit voltage of the battery made with a carbyne bundle ranges from similar to 0.3 to similar to 0.9 V with changing concentration x (C6Li (x) ), meeting the voltage requirement for anodes. The Li-intercalated carbyne bundle (C6Li13) possesses specific and volumetric capacities of similar to 4840 mAh g(-1) and similar to 2038 mAh cm(-3), respectively, which are much greater than the corresponding values for graphite of similar to 370 mAh g(-1) and similar to 820 mAh cm(-3). We propose that carbyne bundles can serve as high-capacity lithium-ion-battery anodes.