Adsorption and diffusion of alkali-atoms (Li, Na, and K) on BeN dual doped graphene

We employ first-principles DFT calculations to explore the potential use of BeN dual doped graphene (DDG) as an anode material for alkali-based batteries. The introduction of BeN in graphene raise the adsorption of Li, Na, and K by 1.37 eV (2.23 times), 1.23 eV (2.83 times), and 1.14 eV (2.14 times), respectively. Furthermore, BeN DDG offers a modest energy barrier for alkali atoms studied. Moreover, the alkali atoms have good chemistry with Be and the interaction strength decreases during the migration toward N. Most importantly, the exceptional storage capacity of BeN DDG for Li (similar to 2255 mAh/g), Na (similar to 996 mAh/g), and K (similar to 747 mAh/g) makes it a highly desirable anode material. Additionally, the average open circuit voltage offered for Li (0.66 V), Na (0.33 V), and (K = 1.10 V) is found to be in excellent range. All these outstanding properties provide the possibility of using BeN DDG in future alkali-based batteries.