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 elevated nitrate concentration in drinking water is a serious hazard to human health, causing abnormalities such as cancerous growths in the human digestion system and blue baby syndrome (also called methemoglobinemia) in infants less than 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 are used for removing nitrate, especially at points of entry into water distribution systems such as well sites [1-4]. The aim of this study to investigate the potential of BeONTs for adsorbing NO3 ion. After optimizing all adsorption models, the adsorption energy, HOMO-LUMO orbital and other quantum molecular descriptors: electronic chemical potential (μ), global hardness (η), electrophilicity index (ω), energy gap (Egap), electronegativity (χ) , MEP, NBO and AIM parameters of nanotubes are calculated by using DFT theory. Inspection of results confirms that the BeONTs is a good candidate to adsorb of NO3 ion. The doping of N atoms increased the selectivity of nanotube to adsorbing NO3 ion. At all adsorption model the adsorption of nitrate ion increased the charge density around nano tube, alter significantly the electrical and optical properties of nanotube. Fig. 1 RDG, PDOs and optimized structure of PA adsorption on B12P12