Can the C32 and B16N16 nanocages be suitable anode with high performance for Li, Na and K ion batteries?

Abstract

In this study, the potential of C32 and B16N16 as anode electrodes of Li-ion, Na-ion and K-ion batteries via density functional theory was investigated. The effects of C32 and B16N16 adoption with halogens on ability of metal-ion battery were examined. Obtained results show that B16N16 (Vcell = 1.32 V) as anode electrode in metal-ion batteries has higher potential than C32 (Vcell = 1.15 V). Calculated results illustrated that K-ion battery has higher cell voltage ca 0.15–0.30 V than Li-ion and Na-ion batteries. Results display that adoption with halogens increases the cell voltage of studied metal-ion batteries ca 1–1.5 V. Calculated results indicated that adopted metal-ion batteries with F have higher cell voltage ca 0.11–0.40 V than Cl and Br adopted metal-ion batteries. Finally it can be concluded that adopted F-B15N16 as anode electrode in K-ion battery has the highest performance and it can be proposed as novel metal-ion batteries with high performance.