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Abstract
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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 metalion
batteries. It can be concluded that F–Al20P21 as anode electrode in metal-ion battery has higher potential than F–
B20N21.
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