Adsorption Mechanism and High‐Performance Metal‐Ion Batteries Anode Material for Semimetal Carbon Honeycomb

Abstract

Herein, first‐principles calculations are used to investigate the potential application of semimetal carbon honeycomb (Cmcm‐CHC) as an anode material for Li‐/Na‐ion batteries. It is found that the adsorption energies of Li and Na are about −1.55 and −0.51 eV, respectively, which is large enough for its stability during the lithiation process. The high theoretical capacity is 558/310 mA h g−1 for the Li‐/Na‐ion batteries, which is larger than that of commercial graphite (372 mA h g−1) for Li‐ion batteries. More excitingly, the diffusion barrier is only 20.6/1.1 meV for Li‐/Na‐ion batteries, which is lower than most of other 3D carbon base materials. This founding indicates that the charge–discharge time can be reduced as an anode material showing the advantages of Cmcm‐CHC as the anode material. Moreover, the strain effect on the diffusion barrier is investigated. It is found that both the interlayer slab space and environment dependent on the diffusion barrier. In addition, the space effect also plays a crucial role in the adsorption capacity in 3D carbon materials. These outstanding properties make Cmcm‐CHC a highly versatile material for innovative applications in metal‐ion batteries.