Computational Study of Nano-graphene Oxide Sensitivity to Nitrate ions and its Removal in Aqueous Environment

The separation of nitrate ions, due to its high solubility, is difficult and costly into conventional methods in water treatment. The purpose of this study is to calculate the efficiency of nano ghrefen oxide NGO in removal and reduction of nitrate ions in aqueous media. Nano-graphene oxide NGO has some factor groups such as: double bond of SP2, carboxy, hydroxy and proxy. The thermodynamic and electrical parameters are calculated for approaching of nitrate ions to the carboxy, hydroxy and proxy group by B3LYP/6-31 G method. The proxy group is greatest probability, the gap between the HOMO and LUMO energy levels is the lowest value in this case, is indicating high electron transfer and high conductivity between pollutant and nano-ghrefen oxide. Therefore, The thermodynamic and electrical parameters are calculated and evaluated for the conversion and reduction mechanism of nitrate on this group, the results showed that the proposed reaction is the spontaneous and exothermic. Therefore, the nano-graphene oxide can be used to identify, remove and reduce nitrate ions in aqueous media.]]>