Aluminum Nitride, Silicon and Carbon Nanocages as Anode Materials in Metal-Ion Battery

The discovery of suitable nano-materials to use as anode electrodes in Mg-ion battery and K-ion battery is very important to improve their efficiency. In this work, the potential of various silicon nanocages as anodes in metal-ion batteries are examined to propose novel materials with higher efficiency. The interaction energy (E-interaction), cell voltage (V-cell) and theoretical capacity (C-theory) of nanocages in K-ion batteries and Mg-ion batteries are calculated in gas phase and water. Results shown that the attaching of Cl and Br can increase the E-cohesive and stability of carbon and aluminum nitride nanocages. The silicon and aluminum nitride nanocages in Mg-ion battery and K-ion battery have higher V-cell and C-theory than corresponding carbon nanocages. The Mg-ion batteries have higher V-cell and C-theory values than K-ion batteries. Results shown that Cl and Br attached to silicon and aluminum nitride nanocages (F-Si-38, Cl-Al22N22 and Br-Al22N22) have the highest V-cell and C-theory values in gas phase and water.