Eur. Phys. J. B (2018) 91: 76
https://doi.org/10.1140/epjb/e2018-90028-6

Regular Article

Theoretical prediction of honeycomb carbon as Li-ion batteries anode material

School of Science, Nanchang Institute of Technology, Nanchang 330099, P.R. China

^a e-mail: jphu2016@163.com

Received: 17 January 2018
Received in final form: 25 February 2018
Published online: 2 May 2018

Abstract

First principles calculations are performed to study the electronic properties and Li storage capability of honeycomb carbon. We find its right model consistent with the experimental result, the honeycomb carbon and its Li-intercalated configurations are all metallic which is beneficial to the electrode materials for lithium-ion batteries. The model 1 configuration shows fast Li diffusion and theoretical Li storage capacity of 319 mAh/g. Moreover, the average intercalation potentials for honeycomb carbon material is calculated to be low relatively. Our results suggest that the honeycomb carbon would be a new promising pure carbon anode material for Li-ion batteries.