▎ 摘　　要

A theoretical analysis was conducted with the aid of density functional theory to examine the interaction of hydrogen molecule with copper decorated nitrogen doped defective graphene nanoribbons. According to the previous studies, vacancy defects in graphene have been shown to be useful not only to improve its reactivity but also to avoid the clustering tendency of transition metals. Thus, in the present study single vacancy defects were created and doped with nitrogen atoms to form a pyridine like structure. We investigated the capability of Cu decorated SV+1N, SV+2N, SV+3N graphene geometry for hydrogen molecule, and developed potential results after optimization. The observed parameters for the study included binding energies, adsorption energies, band gaps, charge transfer, the density of state plots for the optimized geometries. All these parameters change with the concentration of N atoms around the vacancy site. The results show that Cu decorated SV+3 N is the most efficient candidate for hydrogen molecule interaction. Also, there was no dissociation of hydrogen molecule that enabled reversible storage accessible.