Ozone is one of the six common air pollutants identified in the clean air act

Ozone is one of the six common air pollutants identified in the clean air act. Ozone at ground level is a harmful air pollutant because of its effects on people and the environment 1. Ozone that we breathe can harm our health. Breathing the ozone can trigger a variety of health problems including chest pain, coughing, throat irritation and airway inflammation 2. These effects can be more serious in people with lung diseases such as asthma, bronchitis and emphysema 3, 4. There are actions each of us can take to reduce air pollution and keep the air cleaner 5. Ozone is needed to have a concentration lower than ~80 ppb under the air quality standard instituted by the U.S. environmental protection agency 6. One must be eliminated before exhausting the issuant into the atmosphere. Catalytic analysis and thermal demolition are the commonly used methods for removing ozone 7.
Graphene, a two-dimensional sp2 orbital hybridized of carbon, has remarkable mechanical, electrical and optical properties 8, 9. The world’s thinnest and stiffest material is arrayed in a honeycomb pattern of single layer of carbon atoms, as well as being an excellent conductor of both heat and electricity 10. Graphene hold great promise in a wide variety of electronic applications, including solar cells, 11, 12 sensors, 13, 14 batteries, 15 and catalyst support materials 16. Graphene has been regarded as the source of other carbon materials 17; and wide efforts have been focused recently on the search of graphene based materials with novel functionalities, in particular, through adsorption of various atoms or molecules on the surface of graphene 18, 19. For instance, using density functional calculations, the adsorption of NH3, NO2, NO, CO and H2O on graphene have been investigated 20. The adsorption of ammonia on graphene has been considered 21. Notably, it has been shown that the electric conductivity of pure graphene can be modified by chemical doping, adding impurities, no covalent modification and chemical functionalization. Thus, modifying their electronic properties will have a potential impact on further application of graphene in nano electronics. Graphene attracts a great deal of attention both in experimental and theoretical research 22, 23.
According to the important roles of ozone in atmosphere, developing methods by using new materials as an adsorbent for it seems to be needed. Our research has shown that there is no research in literature for study the interaction of ozone molecule on the Fe, Co and Ni doped GNSs.
In this work, we have used density functional theory to study the parameters such as adsorption energy, density of states (DOS) analysis, charge analysis and band gap of ozone molecule adsorption on the Fe, Co and Ni doped GNSs.