Theoretical Study of the Adsorption of Li₂S and Li₂S₂ Molecules on Multivacancy Defected Graphene

A theoretical study of the adsorption of lithium sulfur molecules (Li2S and Li2S2) on graphene with three and four vacancies was conducted. The study analyzed the stabil-ity, adsorption geometry, electronic structure, charge distribution, and forming bonds between the molecule and the substrates. It has been demonstrated that both types of defects result in stable adsorptions; however, the underlying mechanisms differ. The three-vacancy graphene exhibits a site that favors the adsorption through bonds be-tween S atoms and the substrate, while the graphene with four vacancies promotes the anchoring of molecules through Li atoms. The mechanism associated with the three-vacancy graphene results in increased exothermic adsorption energies.