An Ideal Two-Dimensional Porous B 4 O 2 as Anode Material for Enhancing Ion Storage Performance

The utilization of two-dimensional porous materials as anodes in ion batteries has garnered significant interest within the field of clean energy because of their flexible architecture, high conductivity, rapid diffusion process and high specific ion capacity. Herein, we developed a new metal-free 2D porous compound, namely, B 4 O 2 . The stability of the B 4 O 2 monolayer was verified through the ab-initio molecular dynamics simulations and phonon spectrum calculations. The results demonstrate that the adsorption of K, Na, and Li atoms onto the B 4 O 2 monolayer surface is remarkably stable, with all three species exhibiting a shared diffusion path. Specifically, we found that the adsorption of K atoms on the B 4 O 2 monolayer surpasses that of Na and Li atoms, and the diffusion of K atoms occurs at a faster rate than Na and Li atoms on the same monolayer surface. The maximum theoretical specific capacity of K + , Na + and Li + is calculated to be 626.1 mAh/g. In addition, the B 4 O 2 monolayer retains good electronic conductivity and electron activity during the atomic adsorption processes. Based on our findings, the B 4 O 2 monolayer exhibits significant potential as anode material for ion batteries. This study paves the way for a novel approach in designing new 2D porous materials specifically tailored for energy storage and conversion applications. Graphical Abstract