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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/4772
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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 Técnicas2025-09-29T09:36:44Zoai: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:34982025-09-29 09:36:45.085CONICET 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 |
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CONICET Digital (CONICET) |
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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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13.070432 |