DFT Approach on SiC Nanotube for NO2 Gas Pollutant Removal


  • Alireza Iranimanesh Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
  • Mohammad Yousefi Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
  • Mahmoud Mirzaei Department of Biomaterials, Nanotechnology and Tissue Engineering, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran https://orcid.org/0000-0001-9346-4901




Silicon carbide, Nanotube, NO2, DFT, Adsorption, Pollutant, Gas removal


This work was performed to investigate removal process of nitrogen dioxide (NO2) gas pollutant by its adsorption at the surface of a representative silicon carbide (SiC) nanotube through density functional theory (DFT) calculations. Singular models were optimized first and bimolecular models were optimized again to achieve complex formations. Two models of N@SiC and O@SiC were obtained regarding the initial starting position of NO2 from N site or O site towards the tubular surface. The results indicate that the strength of O@SiC complex could be more favorable than N@SiC complex in terms of energy and distance. Further analyses of frontier molecular orbitals showed the effects of such complex formations on the original energy levels in addition to values of their gap and average. The obtained values of atomic scale quadrupole coupling constants (Qcc) showed the effects of such complex formation on the atoms of NO2 gas providing information about the reason of Si-N and Si-O interacting configuration. As a consequence, the results of this work showed very well the benefit of using such bimolecular complex formation for removal of NO2 gas pollutant by means of its adsorption at the SiC nanotube surface.


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How to Cite

Iranimanesh, A., Yousefi, M., & Mirzaei, M. (2021). DFT Approach on SiC Nanotube for NO2 Gas Pollutant Removal. Lab-in-Silico, 2(1), 38–43. https://doi.org/10.22034/labinsilico21021038



Original Research Article