Potential of various nanocages for electrodes of Li- and Na-ion batteries: theoretical investigation

In this study, the ability of various nanocages Si-36, Ge-40, Si-76, B18P18, Al20N20 and Al38P38 for electrodes of Li- and Na-ion batteries (LIBs and NIBs) is investigated. Thermal stability, energy formation, ionization potential and electron affinity of Si-36, Ge-40, Si-76, B18P18, Al20N20 and Al38P38 are calculated. The vibrational analysis confirmed that the optimized structures of Si-36, Ge-40, Si-76, B18P18, Al20N20 and Al38P38 are true local minima on the potential energy surface. The Delta G(cel1), V-cell and C-theory of Si-36, Ge-40, Si-76, B18P18, Al20N20 and Al38P38 for electrodes of LIBs and NIBs are examined and compared with graphite derivatives and various nanotubes. The investigated compounds are suitable candidates to propose as anodes in metal-ion batteries (MIBs). The Al38P38 is suggested as acceptable material in MIBs with acceptable efficiency.