Fig 16. Relaxed structures of the 28 H2adsorbed 1) Li decorated SV silicene system and b) Li decorated SW
silicene system.
A comparison of the highest hydrogen binding energies of the systems
studied in this study with other similar systems in literature is
provided in Table 5. The Li decorated SV and SW defective silicene
system can be seen to offer much higher hydrogen binding energies when
compared to many of the previously reported systems. Coupled with the
high gravimetric density due to the lesser size of the Li atom, this
shows that lithium decoration and defect incorporation can thus be
effectively used to enhance the hydrogen storage capabilities of
silicene, creating competitive hydrogen storage materials.