The theoretical study of nitrate ion adsorption on the surface of the pristine and N-doped beryllium oxide nanotube

Nitrate is one of the most common pollutants of water resources in many parts of the world. The elevatednitrate concentration in drinking water is a serious hazard to human health, causing abnormalities such as cancerousgrowths in the human digestion system and blue baby syndrome (also called methemoglobinemia) in infants lessthan six months old. Furthermore, the presence of nitrate and phosphate in water ways can stimulate eutrophication,which compromise the growth of algae and depletion of dissolved oxygen. At the recent years many procedures areused for removing nitrate, especially at points of entry into water distribution systems such as well sites [1-4]. Theaim of this study to investigate the potential of BeONTs for adsorbing NO3 ion. After optimizing all adsorptionmodels, the adsorption energy, HOMO-LUMO orbital and other quantum molecular descriptors: electronic chemicalpotential (μ), global hardness (η), electrophilicity index (ω), energy gap (Egap), electronegativity (χ) , MEP, NBO andAIM parameters of nanotubes are calculated by using DFT theory. Inspection of results confirms that the BeONTsis a good candidate to adsorb of NO3 ion. The doping of N atoms increased the selectivity of nanotube to adsorbingNO3 ion. At all adsorption model the adsorption of nitrate ion increased the charge density around nano tube, altersignificantly the electrical and optical properties of nanotube.

کلیدواژه ها:

BeONTs ، nitrate ion ، thermodynamic ، NBO