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In this study, the potential of $\hbox {C}_{32}\hbox {, Si}_{32}$ and $\hbox {B}_{16}\hbox {N}_{16}$ nanocages as anode electrodes of Li-, Na- and K-ion batteries via density functional theory was investigated. The effects of halogen-adoption of $\hbox {C}_{32}\hbox {, Si}_{32}$ and $\hbox {B}_{16}\hbox {N}_{16}$ on potentials of metal-ion batteries were examined. Results showed that $\hbox {B}_{16}\hbox {N}_{16}$ as an anode electrode in metal-ion batteries has higher potential than $\hbox {C}_{32}$ and $\hbox {Si}_{32}$. Results illustrated that (i) a K-ion battery has higher cell voltage and higher performance than Li- and Na-ion batteries; (ii) halogen-adoption of nanocages increased the cell voltage of studied metal-ion batteries and (iii) F-adopted metal-ion batteries have higher cell voltage than Cl- and Br-adopted metal-ion batteries. Finally, $\hbox {F}$–$\hbox {B}_{15}\hbox {N}_{16}$ as an anode electrode in K-ion batteries has the highest performance and it can be proposed as novel metal-ion batteries.

bulletin of materials science

$$\hbox {C}_{32}\hbox {, Si}_{32}$$ C 32 , Si 32 and $$\hbox {B}_{16}\hbox {N}_{16}$$ B 16 N 16 as anode electrodes of Li-, Na- and K-ion batteries: theoretical examination