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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| Format: | Article |
| Language: | English |
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Syiah Kuala University
2017-12-01
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| Series: | Aceh International Journal of Science and Technology |
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| Online Access: | https://jurnal.usk.ac.id/AIJST/article/view/6987 |
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| _version_ | 1849398204935700480 |
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| author | Sara Ghezali Amina Mahdad-Benzerdjeb |
| author_facet | Sara Ghezali Amina Mahdad-Benzerdjeb |
| author_sort | Sara Ghezali |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-5b861ac916ff488fbbb7f9ba798584ea |
| institution | Kabale University |
| issn | 2088-9860 |
| language | English |
| publishDate | 2017-12-01 |
| publisher | Syiah Kuala University |
| record_format | Article |
| series | Aceh International Journal of Science and Technology |
| spelling | doaj-art-5b861ac916ff488fbbb7f9ba798584ea2025-08-20T03:38:40ZengSyiah Kuala UniversityAceh International Journal of Science and Technology2088-98602017-12-016314115210.13170/aijst.6.3.69877457Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculationsSara Ghezali0Amina Mahdad-Benzerdjeb1Djillali Liabès UniversityDjillali Liabès UniversityThe 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.https://jurnal.usk.ac.id/AIJST/article/view/6987theoretical chemistry |
| spellingShingle | Sara Ghezali Amina Mahdad-Benzerdjeb Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations Aceh International Journal of Science and Technology theoretical chemistry |
| title | Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations |
| title_full | Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations |
| title_fullStr | Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations |
| title_full_unstemmed | Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations |
| title_short | Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations |
| title_sort | adsorption of 2 4 6 trichlorophenol on kaolinite dft calculations |
| topic | theoretical chemistry |
| url | https://jurnal.usk.ac.id/AIJST/article/view/6987 |
| work_keys_str_mv | AT saraghezali adsorptionof246trichlorophenolonkaolinitedftcalculations AT aminamahdadbenzerdjeb adsorptionof246trichlorophenolonkaolinitedftcalculations |