C358X: A 2D Hexagon‐Free Carbon‐Based Anode Material for Li‐Ion Batteries

Abstract

AbstractDespite 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 C358X 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 C358X 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 C358X as an anode material for LIBs. C358X 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.