Two-dimensional haeckelite h567: A promising high capacity and fast Li diffusion anode material for lithium-ion batteries

Abstract

There is great interest in finding suitable electrode materials for metal-ion batteries with good performance, low diffusion barriers and high capacity. Using the art of density functional theory (DFT), we systematically evaluated the possibility of planar carbon haeckelite structures (h567, r57, and o567) for a suitable anode in Lithium-ion batteries (LIBs). Our results show that haeckelites possess significant structural, mechanical, and electronic stability with high metallicity for LIB anode applications. Especially, the haeckelite h567 shows improved specific capacity (Li1.875C6 ∼ 697 mAhg−1) compared to LiC6 graphite due to the negative Li binding energy without clustering of Li atoms. In addition, it is worth noticing that the low open-circuit voltage (<0.30 V) and Li diffusion energy barrier (Ea < 0.35 eV) of the haeckelite h567comparable to that of the graphite is beneficial to the overall performance of the LIBs. Based on the excellent electronic structure, superior Li mobility, extremely high in-plane stiffness, low open-circuit voltage, and high specific capacity, haeckelite h567 can be a promising anode material for the low-cost and high-performance LIBs.