Thermodynamics Study of Removal of Heavy Metal by TiN-Nanotubes

Abstract

The ability of TiN -nanotube to remove lead ( Pb ( II )) and arsenic ( As ( III )) ions from aqueous solutions is investigated. The thermodynamics properties of Pb ( II ) and As ( III ) ions passing through TiN -nanotubes ( TiN - NTs ) is calculated in basis set (B3LYP/6-31G**) DFT-IR method by Gaussian program package. The results showed, Pb ( II ) and As ( III ) passing through had low potential in middle nanotubes, and are trapped in this place. The thermodynamic properties showed; the passing through are spontaneous and favorable because ΔGele (MJ/mol) is negative for them. The goal of this study is the detection of surface species of TiN - NTs for metal ions removal by using computer calculations. The structural and thermodynamic properties studied ions absorption on TiN - NTs at room temperature.