Potential of Carbon, Silicon, Boron Nitride and Aluminum Phosphide Nanocages as Anodes of Lithium, Sodium and Potassium Ion Batteries: A DFT Study

In this study, the potential of boron nitride (B 21 N 21 ), aluminum phosphide (Al 21 P 21 ), carbon (C 24 ) and silicon (Si 24 ) nanocages as anode electrodes of Lithium-ion (Li-ion), Sodium-ion (Na-ion) and Potassium-ion (K-ion) batteries has been investigated. The effects of halogen adoption of studied nanocages on ability of metal-ion batteries have been examined. Results show that the Al 21 P 21 nanocage as anode electrode in metal-ion batteries has higher potential than B 21 N 21 , C 24 and Si 24 nanocages. It’s found that the K-ion battery has higher cell voltage and higher performance than Li-ion and Na-ion batteries; the halogen adoption of studied nanocages increases the cell voltage of metal-ion batteries; the Fluorine F-doped metal-ion batteries have higher cell voltage than Chlorine Cl- and Bromine Br-doped metal-ion batteries. Finally, the F-doped Al 20 P 21 was proposed as novel anode electrode in K-ion battery with the highest performance.