▎ 摘　　要

Density functional theory (DFT) calculations have been employed to analyze the molecular hydrogen interaction on Cu decorated nitrogen doped divacancy defected graphene nanoribbons (GNRs). In this study, 5-8-5 double vacancy has been specified as a functional defect in order to study their effect on the electronic properties of GNRs. Divacancies are considered to be thermodynamically more favorable than monovacancies because of low formation energy. Moreover, the introduction of nitrogen defects had a massive influence on adsorption properties. The adsorption capability of the complex systems improved as the concentration of nitrogen atoms increased, but when four nitrogen atoms were doped, the efficiency decreased significantly. Aside from adsorption energy, other parameters such as bonding distance, charge transfer; electronic properties were examined and found to be consistent with the previous findings. Our results suggested that simultaneous doping of nitrogen atoms and Cu decorated defected GNR could be a potential material for hydrogen sensing and could be utilized for future applications. Hence, it is worth noting that adding appropriate dopants and defects to the graphene-based gas sensors could greatly improve their sensitivity.