C-358X: A 2D Hexagon-Free Carbon-Based Anode Material for Li-Ion Batteries

Despite reports of 2D hexagon-free carbon allotrope anode materials for Li-ion batteries (LIBs), rate performance enhancement and the practical application of these materials are still major challenges. Here, a novel 2D hexagon-free carbon allotrope C-358X with a unique combination of triangular, pentagonal, octagonal, and decagonal rings is predicted to be a high-performance anode material in LIBs. The special hexagon-free configuration enables C-358X to introduce many serviceable local strain regions and electron-deficient regions on the surface. The formation of these regions is very important for enhancing the rate performance of C-358X as an anode material for LIBs. C-358X has rich adsorption active sites for lithium ions, a lower lithium-ion diffusion energy barrier of 0.29 eV, a lower average open circuit voltage of 0.31 V, and a high theoretical capacity of 1116.7 mA h g(-1). This work may facilitate the utilization of 2D carbon-based anode materials for cost-effective LIBs.

Automated summary

In this study, a novel 2D hexagon-free carbon allotrope C-358X was predicted to be a high-performance anode material in LIBs. The unique combination of triangular, pentagonal, octagonal, and decagonal rings in C-358X enables it to introduce many serviceable local strain regions and electron-deficient regions on the surface, which are important for enhancing its rate performance in LIBs.