Investigation of Ability of Graphene-Based Nanostructures as Sodium Ion Batteries

In this study, graphene-based nanostructures were simulated using computational quantum chemistry methods and individual interactions of isoelectronic ions sodium and fluoride with inner and outer faces of them have been studied. Also, simultaneous interactions of these ions with inner and outer faces of nanostructures have been investigated with two models.  In the first model, fluoride ion with outer face and sodium ion with the inner face of nanostructures interact simultaneously and in the second model, positions of ions were exchanged to study the effect of this on binding energies of the ternary complexes. Results indicate that binding energies in the first model are larger than the second one by an average 1.90 kcal mol-1. Indeed, a decrease of electron delocalization/increase of electron delocalization in the central ring of nanostructures is good for the interaction of ions with the outer face of them in the first model/second model. Results propose that graphene-based nanostructures due to unique structural and electronic properties are good beds for interactions of ions and can be considered as sodium-ion batteries. Also, the growth of curvature of nanostructures leads to better functionalization of their outer faces through ions with a negative charge and can optimize their performance as ion batteries using changing electronic cloud densities of their walls.