Lithium clusters on graphene surface and their ability to adsorb hydrogen molecules

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.

Automated summary

This research investigates the theoretical study of lithium clusters adsorption on graphene and their ability to capture hydrogen molecules. The results show different adsorption energies for lithium clusters, with [Li1C54H18](+) system demonstrating the highest efficiency in capturing hydrogen molecules. Additionally, lithium atoms not interacting with the graphene surface can also adsorb multiple hydrogen molecules.