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Sara Ghezali
Djillali Liabès University
Agriculture, Biological Sciences & Forestry Chemical Engineering, Chemistry & Bioengineering Control & Systems Engineering Decision Sciences, Operations Research & Management Earth & Planetary Sciences

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Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations Sara Ghezali; Amina Mahdad-Benzerdjeb
Aceh International Journal of Science and Technology Vol 6, No 3 (2017): December 2017
Publisher : Graduate Program of Syiah Kuala University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (638.293 KB) | DOI: 10.13170/aijst.6.3.6987

Abstract

The aim of this work is to explore the adsorption process of an organic pollutant the 2,4,6-trichlorophenol on the clay mineral (kaolinite) surface in order to identify the sites of adsorption as well as conformations corresponding to the lowest energies. Ab-initio calculations have been used to investigate the adsorption process using a representative cluster model. According to the results obtained on the various studied models, the orientation of TCP on the surfaces clay affect the parameters such as : HOMO-LUMO energy gap, the enthalpy change (ΔH), the thermal Gibbs free energy (ΔG) and entropy contribution (ΔS). The results point out a preferential adsorption of TCP on the octahedral surface and the NBO analysis indicates that the electron donor-acceptor complex was the dominant adsorption mechanism.
Co-Authors Amina Mahdad-Benzerdjeb