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

Autores
Humpola, Pablo Danilo; Odetti, Hector Santiago; Albesa, Alberto Gustavo; Vicente, Jose 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.
Fil: Humpola, Pablo Danilo. Universidad Nacional del Litoral. Facultad de Bioquimica y Ciencias Biologicas. Departamento de Quimica. Catedra de Quimica General E Inorganica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Odetti, Hector Santiago. Universidad Nacional del Litoral. Facultad de Bioquimica y Ciencias Biologicas. Departamento de Quimica. Catedra de Quimica General E Inorganica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Albesa, Alberto Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Vicente, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Materia
PHENOL
ADSORPTION
SEMIEMPIRICAL CALCULATION
ACTIVATED CARBON
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/4772
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical CalculationsHumpola, Pablo DaniloOdetti, Hector SantiagoAlbesa, Alberto GustavoVicente, Jose LuisPHENOLADSORPTIONSEMIEMPIRICAL CALCULATIONACTIVATED CARBONhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The 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.Fil: Humpola, Pablo Danilo. Universidad Nacional del Litoral. Facultad de Bioquimica y Ciencias Biologicas. Departamento de Quimica. Catedra de Quimica General E Inorganica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Odetti, Hector Santiago. Universidad Nacional del Litoral. Facultad de Bioquimica y Ciencias Biologicas. Departamento de Quimica. Catedra de Quimica General E Inorganica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Albesa, Alberto Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Vicente, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaSage Publications2013-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/4772Humpola, Pablo Danilo; Odetti, Hector Santiago; Albesa, Alberto Gustavo; Vicente, Jose Luis; Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations; Sage Publications; Adsorption Science & Technology; 31; 4; 5-2013; 359-3710263-6174enginfo:eu-repo/semantics/altIdentifier/url/http://adt.sagepub.com/content/31/4/359.abstractinfo:eu-repo/semantics/altIdentifier/url/http://multi-science.metapress.com/content/a1457p2k5j704576/info:eu-repo/semantics/altIdentifier/doi/10.1260/0263-6174.31.4.359info:eu-repo/semantics/altIdentifier/issn/0263-6174info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:04:51Zoai:ri.conicet.gov.ar:11336/4772instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:04:52.103CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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
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, Jose Luis
author Humpola, Pablo Danilo
author_facet Humpola, Pablo Danilo
Odetti, Hector Santiago
Albesa, Alberto Gustavo
Vicente, Jose Luis
author_role author
author2 Odetti, Hector Santiago
Albesa, Alberto Gustavo
Vicente, Jose Luis
author2_role author
author
author
dc.subject.none.fl_str_mv PHENOL
ADSORPTION
SEMIEMPIRICAL CALCULATION
ACTIVATED CARBON
topic PHENOL
ADSORPTION
SEMIEMPIRICAL CALCULATION
ACTIVATED CARBON
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
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.
Fil: Humpola, Pablo Danilo. Universidad Nacional del Litoral. Facultad de Bioquimica y Ciencias Biologicas. Departamento de Quimica. Catedra de Quimica General E Inorganica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Odetti, Hector Santiago. Universidad Nacional del Litoral. Facultad de Bioquimica y Ciencias Biologicas. Departamento de Quimica. Catedra de Quimica General E Inorganica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Albesa, Alberto Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Vicente, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
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
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://hdl.handle.net/11336/4772
Humpola, Pablo Danilo; Odetti, Hector Santiago; Albesa, Alberto Gustavo; Vicente, Jose Luis; Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations; Sage Publications; Adsorption Science & Technology; 31; 4; 5-2013; 359-371
0263-6174
url http://hdl.handle.net/11336/4772
identifier_str_mv Humpola, Pablo Danilo; Odetti, Hector Santiago; Albesa, Alberto Gustavo; Vicente, Jose Luis; Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations; Sage Publications; Adsorption Science & Technology; 31; 4; 5-2013; 359-371
0263-6174
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://adt.sagepub.com/content/31/4/359.abstract
info:eu-repo/semantics/altIdentifier/url/http://multi-science.metapress.com/content/a1457p2k5j704576/
info:eu-repo/semantics/altIdentifier/doi/10.1260/0263-6174.31.4.359
info:eu-repo/semantics/altIdentifier/issn/0263-6174
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Sage Publications
publisher.none.fl_str_mv Sage Publications
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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