Cadmium ions pollution treatments in aqueous solution using electrochemically synthesized gamma aluminum oxide nanoparticles with DFT study

Abstract

Γ-Al2O3 nanoparticles have been synthesized by electrochemical method using a rectangular aluminum plate as the a node and aluminum plate as the cathode (counter electrode); both electrodes have the same shape and dimensions. TEM, and XRD have been used to characterize the nanoparticles. The results indicated that the size range of Γ-Al2O3 nanoparticles was (14- 19) nanometers. Dealt with the studying of the effectiveness of the synthesized nanoparticles on the adsorption of cadmium ion from its aqueous solutions under different temperatures (10, 20, 30, 40, 50) .C, Also thermodynamic parameters (ΔS, ΔH, ΔG) were calculated. The equilibrium geometries of Γ-Al2O3 nanoparticles have been studied by Density function theory (DFT) using Gaussian 09 package program. The calculated highest-occupied molecular orbital energy (EHOMO) is to be (-.04798 a.u) and the lowest-unoccupied molecular orbital energy (ELUMO) is to be (0.05909 a.u). The calculated activation energy breakage Γ-Al2O3-Cd was (35.529 kcal/ mole).