A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs

Autores
Román, G.; Noseda Grau, Emilia; Díaz Compañy, Andrés Carlos Daniel; Brizuela, G.; Juan, Alfredo; Simonetti, Sandra
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of the 5-Fluorouracil (5-FU) molecule on the pristine and Al-doped activated carbon (AC) was investigated by using the Vienna Ab-initio Simulation Package. It is found that the 5-FU molecule is only weakly adsorbed on the pristine AC with high adsorption energy and large surface distance. The adsorption of the 5-FU molecule on pristine AC is highly disfavored. In contrast, the molecule shows strong interactions with the Al-doped AC confirmed by the lesser adsorption energy, the charge transfers on the Al-modified zone and the significant changes in the DOS at the Fermi level. The results of our study suggest that the Al dopant increases the adsorption capacity of AC enhancing its interactions with polar atoms of the adsorbate, hence improving its adsorption properties.
Materia
Físico-Química, Ciencia de los Polímeros, Electroquímica
5-Fluorouracil
DFT
Al-doped
Activated Carbon
VASP
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
CIC Digital (CICBA)
Institución
Comisión de Investigaciones Científicas de la Provincia de Buenos Aires
OAI Identificador
oai:digital.cic.gba.gob.ar:11746/10666
Acceder
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oai_identifier_str oai:digital.cic.gba.gob.ar:11746/10666
network_acronym_str CICBA
repository_id_str 9441
network_name_str CIC Digital (CICBA)
spelling A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugsRomán, G.Noseda Grau, EmiliaDíaz Compañy, Andrés Carlos DanielBrizuela, G.Juan, AlfredoSimonetti, SandraFísico-Química, Ciencia de los Polímeros, Electroquímica5-FluorouracilDFTAl-dopedActivated CarbonVASPThe adsorption of the 5-Fluorouracil (5-FU) molecule on the pristine and Al-doped activated carbon (AC) was investigated by using the Vienna Ab-initio Simulation Package. It is found that the 5-FU molecule is only weakly adsorbed on the pristine AC with high adsorption energy and large surface distance. The adsorption of the 5-FU molecule on pristine AC is highly disfavored. In contrast, the molecule shows strong interactions with the Al-doped AC confirmed by the lesser adsorption energy, the charge transfers on the Al-modified zone and the significant changes in the DOS at the Fermi level. The results of our study suggest that the Al dopant increases the adsorption capacity of AC enhancing its interactions with polar atoms of the adsorbate, hence improving its adsorption properties.2018info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttps://digital.cic.gba.gob.ar/handle/11746/10666enginfo:eu-repo/semantics/altIdentifier/doi/10.1140/epje/i2018-11718-4info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/reponame:CIC Digital (CICBA)instname:Comisión de Investigaciones Científicas de la Provincia de Buenos Airesinstacron:CICBA2025-09-18T10:05:27Zoai:digital.cic.gba.gob.ar:11746/10666Institucionalhttp://digital.cic.gba.gob.arOrganismo científico-tecnológicoNo correspondehttp://digital.cic.gba.gob.ar/oai/snrdmarisa.degiusti@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:94412025-09-18 10:05:27.98CIC Digital (CICBA) - Comisión de Investigaciones Científicas de la Provincia de Buenos Airesfalse
dc.title.none.fl_str_mv A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs
title A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs
spellingShingle A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs
Román, G.
Físico-Química, Ciencia de los Polímeros, Electroquímica
5-Fluorouracil
DFT
Al-doped
Activated Carbon
VASP
title_short A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs
title_full A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs
title_fullStr A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs
title_full_unstemmed A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs
title_sort A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs
dc.creator.none.fl_str_mv Román, G.
Noseda Grau, Emilia
Díaz Compañy, Andrés Carlos Daniel
Brizuela, G.
Juan, Alfredo
Simonetti, Sandra
author Román, G.
author_facet Román, G.
Noseda Grau, Emilia
Díaz Compañy, Andrés Carlos Daniel
Brizuela, G.
Juan, Alfredo
Simonetti, Sandra
author_role author
author2 Noseda Grau, Emilia
Díaz Compañy, Andrés Carlos Daniel
Brizuela, G.
Juan, Alfredo
Simonetti, Sandra
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Físico-Química, Ciencia de los Polímeros, Electroquímica
5-Fluorouracil
DFT
Al-doped
Activated Carbon
VASP
topic Físico-Química, Ciencia de los Polímeros, Electroquímica
5-Fluorouracil
DFT
Al-doped
Activated Carbon
VASP
dc.description.none.fl_txt_mv The adsorption of the 5-Fluorouracil (5-FU) molecule on the pristine and Al-doped activated carbon (AC) was investigated by using the Vienna Ab-initio Simulation Package. It is found that the 5-FU molecule is only weakly adsorbed on the pristine AC with high adsorption energy and large surface distance. The adsorption of the 5-FU molecule on pristine AC is highly disfavored. In contrast, the molecule shows strong interactions with the Al-doped AC confirmed by the lesser adsorption energy, the charge transfers on the Al-modified zone and the significant changes in the DOS at the Fermi level. The results of our study suggest that the Al dopant increases the adsorption capacity of AC enhancing its interactions with polar atoms of the adsorbate, hence improving its adsorption properties.
description The adsorption of the 5-Fluorouracil (5-FU) molecule on the pristine and Al-doped activated carbon (AC) was investigated by using the Vienna Ab-initio Simulation Package. It is found that the 5-FU molecule is only weakly adsorbed on the pristine AC with high adsorption energy and large surface distance. The adsorption of the 5-FU molecule on pristine AC is highly disfavored. In contrast, the molecule shows strong interactions with the Al-doped AC confirmed by the lesser adsorption energy, the charge transfers on the Al-modified zone and the significant changes in the DOS at the Fermi level. The results of our study suggest that the Al dopant increases the adsorption capacity of AC enhancing its interactions with polar atoms of the adsorbate, hence improving its adsorption properties.
publishDate 2018
dc.date.none.fl_str_mv 2018
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 https://digital.cic.gba.gob.ar/handle/11746/10666
url https://digital.cic.gba.gob.ar/handle/11746/10666
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1140/epje/i2018-11718-4
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:CIC Digital (CICBA)
instname:Comisión de Investigaciones Científicas de la Provincia de Buenos Aires
instacron:CICBA
reponame_str CIC Digital (CICBA)
collection CIC Digital (CICBA)
instname_str Comisión de Investigaciones Científicas de la Provincia de Buenos Aires
instacron_str CICBA
institution CICBA
repository.name.fl_str_mv CIC Digital (CICBA) - Comisión de Investigaciones Científicas de la Provincia de Buenos Aires
repository.mail.fl_str_mv marisa.degiusti@sedici.unlp.edu.ar
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score 13.000565

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