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- W2777807768 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." @default.
- W2777807768 created "2018-01-05" @default.
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- W2777807768 date "2017-12-31" @default.
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- W2777807768 title "Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations" @default.
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- W2777807768 doi "https://doi.org/10.13170/aijst.6.3.6987" @default.
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