Ab Initio Investigation of Physisorption of Molecular Hydrogen on Planar and Curved Graphenes

Ab initio molecular orbital theory was used to examine the physisorption of a hydrogen molecule on planar and curved graphene clusters. The repulsive nature of a H2−H2 interaction and the small dependence of physisorption energies on physisorption sites favor a close-packed structure for molecular hydrogen physisorption on a planar graphene. It was also found that the physisorption energies are significantly increased on curved graphenes.