Hydrogen molecule adsorption on a Ti-doped graphene+ semi-fullerene surface

Density functional theory (DFT) was used to study the adsorption of a hydrogen molecule in the system formed by a graphene layer and a Ti doped semi-fullerene. We found that the semi-fullerene is bound to the graphene layer, with one of the hexagonal faces of the former being oriented into the latter, the adsorption energy is -14.97 eV. Afterwards, we found that the Ti atom is chemisorbed into the semi-fullerene, with an energy of -8.4 eV. Finally, we studied the interaction between the hydrogen molecule and the combined system, finding that the H₂ is adsorbed by the system with an adsorption energy of -1.41 eV. (paper)