DFT Investigation of the Potential of B21N21 and Al21P21 Nanocages as Anode Electrodes in Metal Ion Batteries

Abstract

In present paper, the potential of B21N21 and Al21P21 nanocages as anode electrodes of Li-ion, Na-ion and K-ion batteries by using of density functional theory was investigated. The effects of adoption of B21N21 and Al21P21 nanocages with halogen atoms on potential of metal-ion batteries were examined. Results showed that Al21P21 as anode electrode in metal ion batteries has higher potential than B21N21. Results indicated that K-ion battery has higher cell voltage than Li-ion and Na-ion batteries. Results showed that adoption of B21N21 and Al21P21 with halogen atoms increased the cell voltage of metal-ion batteries. Results showed that F-doped metal-ion batteries have higher cell voltage than Cl- and Br-doped metal-ion batteries. It can be concluded that F–Al20P21 as anode electrode in metal-ion battery has higher potential than F–B20N21.