Abstract:
In the present work, the adsorption and dissociation of diatomic Oxygen Molecule O2 on the
structure of the pure Silicene. This discussion hinges on the ability to use these materials
to perform Li-air, also known as lithium-air, batteries for which ORR and OER are critical
reactions. As it is deduced from the analysis of the findings stated above, Ni doping increases
the stability and reactivity of silicene to the oxygen molecules. Thus, the difference between
the adsorption energy determined for the Ni-doped silicene and the undoped Silicene shows
that a larger binding affinity is on the Ni-doped surface. For the Ni-doped silicone, the
energy barrier for O2 dissociative adsorption is lower and therefore this doping helps in the
dissociation of O2 molecule. Thus, for the analysis of the results about the effect of the
location of Ni atoms, the tendency to decrease the HOMO-LUMO gap, and an increase in the
conductivity and catalytic activity of Ni-doped silicene, according to the description of the
electronic structure, is noted. Furthermore, as derived from the comparison of the transition
state energies we have mentioned earlier, it is now possible to conclude that Ni-doped silicene
has higher catalytic activity in O2 dissociation. These outcomes indicate that through the
use of Ni-doped silicene, it may be feasible to extend the shelf life and energy density of
Li-air batteries because of its pronounced catalytic ability for ORR. These results should
be further continued by doing experiments with other dopants and studying the stability of
these materials in practice battery systems.
