DFT investigation of metal doped graphene capacity for adsorbing of ozone, nitrogen dioxide and sulfur dioxide molecules
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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.
KeywordsOzone Sulfur dioxide Nitrogen dioxide Doped graphene DFT
Authors acknowledge the supports by University of Mazandaran as research facilities and financial grants.
- Calderón-Garcidueñas, L., Engle, R., Mora-Tiscareño, A., Styner, M., Gómez-Garza, G., Zhu, H., Jewells, V., Torres-Jardón, R., Romero, L., Monroy-Acosta, M.E.: Exposure to severe urban air pollution influences cognitive outcomes, brain volume and systemic inflammation in clinically healthy children. Brain Cogn. 77, 345–355 (2011)CrossRefGoogle Scholar
- Geim, A.K., Novoselov, K.S.: The rise of graphene. In: Rodfers, P. (ed.) Nanoscience and Technology: A Collection Of Reviews from Nature Journals, pp. 11–19. World Scientific, London (2010)Google Scholar
- Lodge Jr., J.P.: Methods of air sampling and analysis. CRC Press, Boca Raton (1988)Google Scholar
- Welburn, A.: Air pollution and acid rain: the biological impact. Longman Scientific & Technical, New York (1988)Google Scholar