Two dimensional AlB4 as high-performance anode material for Li/Na-ion batteries

The development of anode materials for ultra-high energy storage is an important topic for high-performance Li/Na ion batteries (LIBs/NIBs). Here, we propose AlB4 monolayer as a novel anode material for LIBs/NIBs by first principles calculations. The AlB4 monolayer has excellent kinetic and thermodynamic stability. Most importantly, the AlB4 monolayer is very promising for synthesis and we provide a synthetic idea. Both sides of the monolayer can be lithiated/sodified to give AlB4Li8 and AlB4Na4 with storage capacities of 3053.3 mA h g−1 and 1526.6 mA h g−1, respectively. In addition, AlB4 monolayer has low values of open-circuit voltage and diffusion barrier, which is required for anode materials. These calculations show that AlB4 monolayer is one of the very few excellent ultra-high energy storage LIBs/NIBs anode materials found to date.