▎ 摘　　要

This research describes the theoretical study of the adsorption of lithium clusters on graphene and the ability to capture hydrogen molecules. The results of the studied structures showed that the [Li1C54H18](+) system is capable of accepting three hydrogen molecules showing adsorption energies of 0.12 eV. On the other hand, it is important to note that in [LinC54H18] n = 2-6 systems, the lithium atoms that do not interact with the graphene surface, they can adsorb up to four hydrogen molecules. The [Li6C54H18]4H(2) system presented a higher adsorption energy value of 0.31 eV. Finally, the Li-H-2 interactions were characterized by a NBO analysis, which showed that hydrogen atoms are the donors and lithium atoms are the acceptors. (c) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.