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

[摘要] In this study, the potential of C$_{32}$, Si$_{32}$ and B$_{16}$N$_{16}$nanocages as anode electrodes of Li-,Na- andK-ion batteries via density functional theory was investigated. The effects of halogen-adoption of C$_{32}$, Si$_{32}$ and B$_{16}$N$_{16}$ on potentials of metal-ion batteries were examined. Results showed that B$_{16}$N$_{16}$ as an anode electrode in metal-ion batteries has higher potential than C$_{32}$ and 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, F–B$_{15}$N$_{16}$ as an anode electrode in K-ion batteries has the highest performance and it can be proposed as novel metal-ion batteries.

[学科分类] 材料工程

[关键词] Battery;nanocage;adoption;voltage;anode and halogen.