▎ 摘　　要

We performed ab initio density-functional-theory calculations to investigate the adsorption of molecular hydrogen on pristine and Al-doped hydrogen-passivated zigzag graphene nanoribbons (GNRs) using nonlocal van der Waals functionals that have recently been proposed for an accurate description of exchange and correlation effects in weakly bound systems. Our results, which are compared with those obtained using the standard local density and generalized gradient approximations, show that neither pristine GNRs nor substitutionally Al-doped GNRs with an Al atom occupying a central, lateral, or subedge site satisfy the binding-energy criterion specified by the U.S. Department of Energy for novel hydrogen-storage materials. However, the criterion is satisfied by a GNR doped with an Al atom at an edge site and also by zigzag GNRs with adsorbed Al at lateral hole sites.