Theoretical exploration of AlB2 monolayer with high energy storage properties in the field of ion battery materials

Abstract

The rapid development of electric vehicles has promoted researchers to explore the field of high-capacity batteries. Two-dimensional (2D) materials have been proven to have ultra-high storage capacity due to their unique structural advantages. A first-principles approach was applied here to verify the feasibility of the novel AlB₂ monolayer as an anode material with ultra-high storage capacity for Li/Na-ion batteries. The Li capacity of AlB₂ monolayer is up to 3308.6 mAh/g. Meanwhile, the Na capacity up to 1654.3 mAh/g. It is worth noting that the diffusion barrier of the monolayer is extremely low (Li: 0.50 eV; Na 0.26 eV). The results show that AlB₂ monolayer is a kind of anode material for high energy storage, which provides a new choice for the development of long-life battery.