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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Detalles Bibliográficos
Autores principales: Humpola, Pablo Danilo, Odetti, Hector Santiago, Albesa, Alberto Gustavo, Vicente, José Luis
Formato: Articulo
Lenguaje:Inglés
Publicado: 2013
Materias:
Química
Phenol
Adsorption
Semiempirical calculation
Activated carbon
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/99769
https://ri.conicet.gov.ar/11336/4772
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-99769
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Phenol
Adsorption
Semiempirical calculation
Activated carbon
spellingShingle Química
Phenol
Adsorption
Semiempirical calculation
Activated carbon
Humpola, Pablo Danilo
Odetti, Hector Santiago
Albesa, Alberto Gustavo
Vicente, José Luis
Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations
topic_facet Química
Phenol
Adsorption
Semiempirical calculation
Activated carbon
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 Articulo
Articulo
author Humpola, Pablo Danilo
Odetti, Hector Santiago
Albesa, Alberto Gustavo
Vicente, José Luis
author_facet Humpola, Pablo Danilo
Odetti, Hector Santiago
Albesa, Alberto Gustavo
Vicente, José Luis
author_sort Humpola, Pablo Danilo
title 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_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_sort adsorption of phenols from different solvents on graphene: semi-empirical quantum mechanical calculations
publishDate 2013
url http://sedici.unlp.edu.ar/handle/10915/99769
https://ri.conicet.gov.ar/11336/4772
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AT odettihectorsantiago adsorptionofphenolsfromdifferentsolventsongraphenesemiempiricalquantummechanicalcalculations
AT albesaalbertogustavo adsorptionofphenolsfromdifferentsolventsongraphenesemiempiricalquantummechanicalcalculations
AT vicentejoseluis adsorptionofphenolsfromdifferentsolventsongraphenesemiempiricalquantummechanicalcalculations
bdutipo_str Repositorios
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