Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations
The adsorption of phenol from aqueous solutions on carbon surfaces is discussed from different theoretical points of view, such as Monte–Carlo simulations, semi-empirical calculations, density functional theory and molecular dynamics. We performed a quantitative analysis of the adsorption of aromati...
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| Format: | Article |
| Language: | English |
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SAGE Publishing
2013-04-01
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| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1260/0263-6174.31.4.359 |
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| author | Pablo Húmpola Héctor S. Odetti Alberto G. Albesa José L. Vicente |
| author_facet | Pablo Húmpola Héctor S. Odetti Alberto G. Albesa José L. Vicente |
| author_sort | Pablo Húmpola |
| collection | DOAJ |
| description | The adsorption of phenol from aqueous solutions on carbon surfaces is discussed from different theoretical points of view, such as Monte–Carlo simulations, semi-empirical calculations, density functional theory and molecular dynamics. We performed a quantitative analysis of the adsorption of aromatics in general, and phenolic compounds in particular, through semi-empirical quantum mechanical calculations using different approaches. Our results raise doubts that phenol is primarily adsorbed in flat position on the graphene layers, and consequently whether the adsorption forces are controlled by π–π dispersion interactions between the aromatic ring of phenol and the graphene layer structure. Based on the results of quantum mechanical calculations (carried out through various approaches), we conclude that neither surface oxidation nor the presence of a polarizable solvent is consistent with the claim that π–π interactions are dominant in the adsorption of phenolic compounds on graphite. |
| format | Article |
| id | doaj-art-5b6bd9a5ce354c89a7adf5d0eb51e90a |
| institution | Kabale University |
| issn | 0263-6174 2048-4038 |
| language | English |
| publishDate | 2013-04-01 |
| publisher | SAGE Publishing |
| record_format | Article |
| series | Adsorption Science & Technology |
| spelling | doaj-art-5b6bd9a5ce354c89a7adf5d0eb51e90a2025-02-03T10:07:59ZengSAGE PublishingAdsorption Science & Technology0263-61742048-40382013-04-013110.1260/0263-6174.31.4.359Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical CalculationsPablo Húmpola0Héctor S. Odetti1Alberto G. Albesa2José L. Vicente3 Cátedra de Química Inorgánica, Facultad de Bioquímica y Cienicas Biológicas, Universidad del Litoral, CC242 (3000), Santa Fe, Argentina Cátedra de Química Inorgánica, Facultad de Bioquímica y Cienicas Biológicas, Universidad del Litoral, CC242 (3000), Santa Fe, Argentina Departamento de Química, Facultad Ciencias Exactas, UNLP, Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CC 16, Suc. 4 (1900) La Plata, Argentina Departamento de Química, Facultad Ciencias Exactas, UNLP, Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CC 16, Suc. 4 (1900) La Plata, ArgentinaThe adsorption of phenol from aqueous solutions on carbon surfaces is discussed from different theoretical points of view, such as Monte–Carlo simulations, semi-empirical calculations, density functional theory and molecular dynamics. We performed a quantitative analysis of the adsorption of aromatics in general, and phenolic compounds in particular, through semi-empirical quantum mechanical calculations using different approaches. Our results raise doubts that phenol is primarily adsorbed in flat position on the graphene layers, and consequently whether the adsorption forces are controlled by π–π dispersion interactions between the aromatic ring of phenol and the graphene layer structure. Based on the results of quantum mechanical calculations (carried out through various approaches), we conclude that neither surface oxidation nor the presence of a polarizable solvent is consistent with the claim that π–π interactions are dominant in the adsorption of phenolic compounds on graphite.https://doi.org/10.1260/0263-6174.31.4.359 |
| spellingShingle | Pablo Húmpola Héctor S. Odetti Alberto G. Albesa José L. Vicente Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations Adsorption Science & Technology |
| title | Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations |
| title_full | Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations |
| title_fullStr | Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations |
| title_full_unstemmed | Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations |
| title_short | Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations |
| title_sort | adsorption of phenols from different solvents on graphene semi empirical quantum mechanical calculations |
| url | https://doi.org/10.1260/0263-6174.31.4.359 |
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