Fused pentagon carbon network: A new anode material for Li ion batteries

Abstract Based on the density functional theory (DFT), we study the fused pentagon carbon network as the anode materials. The theoretical results show that the carbon material has high lithium storage capacities, which can reach 637.8 mAh/g (LiC3.5) and 1116.2 mAh/g (LiC2) for the single side adsorptions and double sides adsorptions, respectively. It shows a metallic property with a high carrier velocity. For diffusion barriers in the anode, the energy barriers are below 0.25 eV, leading a high lithium mobility. These attractive theoretical results demonstrate that fused pentagon network is a promising anode material in lithium-ion batteries.