Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations

Autores
Humpola, Pablo Danilo; Odetti, Hector Santiago; Albesa, Alberto Gustavo; Vicente, José Luis
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Química
Phenol
Adsorption
Semiempirical calculation
Activated carbon
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/99769
Acceder
id SEDICI_d84e1d5c341f252d000a19ca5284c126
oai_identifier_str oai:sedici.unlp.edu.ar:10915/99769
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical CalculationsHumpola, Pablo DaniloOdetti, Hector SantiagoAlbesa, Alberto GustavoVicente, José LuisQuímicaPhenolAdsorptionSemiempirical calculationActivated carbonThe 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.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2013-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf359-371http://sedici.unlp.edu.ar/handle/10915/99769enginfo:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/4772info:eu-repo/semantics/altIdentifier/issn/0263-6174info:eu-repo/semantics/altIdentifier/doi/10.1260/0263-6174.31.4.359info:eu-repo/semantics/altIdentifier/hdl/11336/4772info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:00:55Zoai:sedici.unlp.edu.ar:10915/99769Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:00:55.923SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations
title Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations
spellingShingle Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations
Humpola, Pablo Danilo
Química
Phenol
Adsorption
Semiempirical calculation
Activated carbon
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
dc.creator.none.fl_str_mv Humpola, Pablo Danilo
Odetti, Hector Santiago
Albesa, Alberto Gustavo
Vicente, José Luis
author Humpola, Pablo Danilo
author_facet Humpola, Pablo Danilo
Odetti, Hector Santiago
Albesa, Alberto Gustavo
Vicente, José Luis
author_role author
author2 Odetti, Hector Santiago
Albesa, Alberto Gustavo
Vicente, José Luis
author2_role author
author
author
dc.subject.none.fl_str_mv Química
Phenol
Adsorption
Semiempirical calculation
Activated carbon
topic Química
Phenol
Adsorption
Semiempirical calculation
Activated carbon
dc.description.none.fl_txt_mv 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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
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.
publishDate 2013
dc.date.none.fl_str_mv 2013-05
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/99769
url http://sedici.unlp.edu.ar/handle/10915/99769
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/4772
info:eu-repo/semantics/altIdentifier/issn/0263-6174
info:eu-repo/semantics/altIdentifier/doi/10.1260/0263-6174.31.4.359
info:eu-repo/semantics/altIdentifier/hdl/11336/4772
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
359-371
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
_version_ 1846783254269526016
score 12.982451

Publicaciones similares