First Principles Study of Oxygen Adsorption and Dissociation on Silicene and Ni-doped Silicene for Li-Air Batteries

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.