DFT investigation of metal doped graphene capacity for adsorbing of ozone, nitrogen dioxide and sulfur dioxide molecules

The capability of nickel, cobalt and iron doped graphene nanosheets (GNSs) for adsorption of ozone, sulfur dioxide and nitrogen dioxide molecules are scrutinized by means of density functional theory calculations. The molecular electrostatic potential, adsorption energy and charge transfer of these gas molecules on metal doped GNS are studied. The high negative adsorption energy values exhibit that the nickel, cobalt and iron dopant atoms can remarkably enhance the interaction of molecules with doped GNS. The range of adsorption energy is − 1.45 to − 4.56 eV for the most stable complexes. Also, ozone can be dissociated on Fe doped GNS. The results indicated that the iron doped GNS is the most effective for adsorbing ozone, nitrogen dioxide and sulfur dioxide molecules. After adsorption of these molecules, the energy gaps of the doped GNSs are decreased in all complexes. This investigation shows that doped GNSs based nanomaterials can be helpful for controlling and capturing of harmful gases.