Cadmium Ions Pollution Treatments in Aqueous Solution Using Electrochemically Synthesized Gamma Aluminum Oxide Nanoparticles with DFT study

Hussain, Dhia Hadi; Rheima, Ahmed Mahdi; Jaber, Shaimaa Hamed; Kadhim, Mustafa Mohammed

doi:10.21608/ejchem.2019.16882.2026

Cadmium Ions Pollution Treatments in Aqueous Solution Using Electrochemically Synthesized Gamma Aluminum Oxide Nanoparticles with DFT study

Document Type : Original Article

Authors

¹ Department of Chemistry/ College of Science/ University of Mustansiriyah

² Wasit University, College of Science, Department of Chemistry. Iraq.

³ Department of Chemistry, College of Science, Al- Mustansiriyah University . Iraq

⁴ department chemistry, college of science, wasit university

10.21608/ejchem.2019.16882.2026

Abstract

γ-Al2O3 nanoparticles have been synthesized by electrochemical method using a rectangular aluminum plate as the anode 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).

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