C₃₂, Si₃₂ and B₁₆N₁₆ as anode electrodes of Li-, Na- and K-ion batteries: theoretical examination

In this study, the potential of C₃₂, Si₃₂ and B₁₆N₁₆ nanocages as anode electrodes of Li-, Na- and K-ion batteries via density functional theory was investigated. The effects of halogen-adoption of C₃₂, Si₃₂ and B₁₆N₁₆ on potentials of metal-ion batteries were examined. Results showed that B₁₆N₁₆ as an anode electrode in metal-ion batteries has higher potential than C₃₂ and Si₃₂. 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, F-B₁₅N₁₆ as an anode electrode in K-ion batteries has the highest performance and it can be proposed as novel metal-ion batteries. (author)