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 (Einteraction), cell voltage (Vcell) and theoretical capacity (Ctheory) 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 Ecohesive and stability of carbon and aluminum nitride nanocages. The silicon and aluminum nitride nanocages in Mg-ion battery and K-ion battery have higher Vcell and Ctheory than corresponding carbon nanocages. The Mg-ion batteries have higher Vcell and Ctheory values than K-ion batteries. Results shown that Cl and Br attached to silicon and aluminum nitride nanocages (F-Si38, Cl-Al22N22 and Br-Al22N22) have the highest Vcell and Ctheory values in gas phase and water.