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The binding energy (Eb) for the Li atom to the hollow site of the heptatomic ring for the Stone-Wales defective graphene is 2.89 eV without the electric field (E-field) and increases to 3.41 eV when the upward +0.01 au E-field is imposed, which is larger than the double of the corresponding cohesive energy of bulk Li (1.63 eV), consequently allowing the dispersion of Li atoms without clustering, which is the basis for large amount hydrogen storage. With the assistance of an upward +0.01 au E-field, the maximum H2 molecules adsorbed on the SW defective graphene-Li can up to 5 with the average adsorption energy per H2 (Ead) of 0.21 eV, one more than that without E-field. Moreover, the calculated desorption temperatures and molecular dynamic simulations indicate that the SW defective graphene-Li is easier to desorb H2 molecules under the downward −0.01 au E-field. Therefore, the SW defective graphene-Li is appropriate for the hydrogen storage under near-ambient conditions with the application of an external E-field. Under the upward positive +0.01 au E-field, stabilizing the dispersion of individual Li atoms with the average Eb of Li atoms to the Li-graphene polymer of 3.19 eV and keeping five H2 molecules adsorbed per Li with the Ead of 0.18 eV, the polymerization do not affect the binding strength of Li atoms to the surface of the SW defective graphene and the graphene-Li-5H2 structure can serve as better building blocks of polymers. These findings suggest an effective route to control the hydrogen storage abilities of nanomaterials.
