Abstract
The electric vehicle industry is growing fast. This puts higher and higher requirements on on-board batteries. Aluminum-boron based two-dimensional materials have the potential of high energy storage due to their lightweight advantages. In this paper, the feasibility of using AlB6 monolayer as anode material for Li/Na ions batteries was theoretically verified and its equilibrium performance was theoretically proved by first principle calculation. Interestingly, the AlB6 monolayer has excellent stability, which lays the foundation for future synthesis. In addition, the calculation results show that stable adsorption of Li/Na ions, small diffusion resistance (Li: 0.34 eV; Na: 0.18 eV), high ion specific capacity (Li: 2334.5 mA h/g; Na: 1167.2 mA h/g) and low electrode potential are the advantages of AlB6 monolayer as an anode material. Therefore, AlB6 monolayer has a bright future as an excellent anode material.
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