In this work

In this work, we have applied density functional theory to study the adsorption of ozone molecule on the surface of Fe, Co and Ni doped graphene nanosheets (GNSs) to investigate their capacity use as gas adsorbents. Complexes optimization, adsorption energy and charge transfer are performed to consider the ozone molecule adsorption capability of Fe, Co and Ni doped GNSs. The results show that the Fe, Co and Ni dopant atoms can remarkably enhance the interaction between ozone molecule and GNSs. The range of adsorption energy is -233.7 to -439.5 kJ/mol for favorable chemisorption of ozone on the Fe, Co and Ni doped GNSs. The results indicated that the B configuration of Fe doped GNS is the most effective at adsorbing ozone. After the adsorption of ozone, the energy gap of the GNSs are increased in all configurations. The obtained results in this study are suitable for chemical sensing and designing of electronic devices based on graphene for removing ozone molecule.