Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations
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 inv...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Syiah Kuala University
2017-12-01
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| Series: | Aceh International Journal of Science and Technology |
| Subjects: | |
| Online Access: | https://jurnal.usk.ac.id/AIJST/article/view/6987 |
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| Summary: | 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. |
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| ISSN: | 2088-9860 |