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 stability, 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 between 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.