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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 [Li 1 C 54 H 18 ]+ 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 [Li n C 54 H 18 ] n = 2–6 systems, the lithium atoms that do not interact with the graphene surface, they can adsorb up to four hydrogen molecules. The [Li 6 C 54 H 18 ]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. [Display omitted] • The computational studies reveal physisorption of H 2 molecule on [Li 1 C 54 H 18 ]+ system. • The studied structures showed that the [Li 1 C 54 H 18 ]+ system is capable of accepting 3H 2. • The lithium clusters into the graphene surface, facilitates that H 2 can adsorb easily. [ABSTRACT FROM AUTHOR]

The adsorption of boron, beryllium and lithium clusters on graphitic carbon nitride g-C 3 N 4 , and the adsorption of styrene molecule on the B, Be, Li cluster/g-C 3 N 4 sheet have been investigated through the density functional theory (DFT) calculations. Our calculations show distortion of the geometry of the clusters when coordinating with the g-C 3 N 4 sheet. Boron (n = 5 and 6), beryllium (n = 2–4, 6) and Li 3 cluster on g-C 3 N 4 present characteristics to adsorb a styrene molecule. The styrene on Be 4 /g-C 3 N 4 system exhibits better adsorption, due to the beryllium atoms have strong interactions with the π-orbitals of the aromatic ring of the styrene molecule. The study of natural bond orbitals of styrene-cluster/g-C 3 N 4 systems showed the donation process from the styrene molecule and the g-C 3 N 4 sheet towards the boron, beryllium and lithium clusters. Only back donation was observed the boron and beryllium clusters. Image 1 • The DFT studies reveal B, Be and Li clusters are physically adsorbed on the g-C 3 N 4. • B, Be, Li clusters on g-C 3 N 4 can be considered as materials to adsorb styrene. • The NBO shows the B/g-C 3 N 4 (n = 5, 6) and Be/g-C 3 N 4 (n = 2–4, 6) present back donation. [ABSTRACT FROM AUTHOR]