Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction

Autores
Nuñez, José Luis; Belletti, Gustavo Daniel; Colombo, Estefanía; Nazmutdinov, Renat; Quaino, Paola Monica
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Using DFT computational methods, single–walled carbon nanotubes (CNT) are explored in different geometric configurations (armchair, chiral and zigzag) doped with Fe. Geometry, electronic structure and magnetic properties are investigated for all systems, in order to evaluate a potential application of these structures as electrocatalysts in efficient and low– cost fuel cells. In search for a better electrode material, we turn our attention on nature for help. Oxygen molecules are well–known to reveal a remarkable affinity to the heme group. Therefore, we model the adsorption/dissociative behavior of oxygen molecules on carbon nanotubes doped with Fe atoms. We analyze in detail the effect of the chiral nature of carbon nanotubes that governs their electric, magnetic and chemical behavior. Our results indicate that the dissociation phenomenon involving the armchair (5,5) Fe@CNT is more favored than other chiralities and other doped CNT systems, leading to the lowest activation barrier.
Fil: Nuñez, José Luis. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Belletti, Gustavo Daniel. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Colombo, Estefanía. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Nazmutdinov, Renat. Kazan National Research Technological University; Rusia
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Materia
CARBON NANOTUBES
ELECTROCATALYSIS
OXYGEN
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:11336/229849
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reactionNuñez, José LuisBelletti, Gustavo DanielColombo, EstefaníaNazmutdinov, RenatQuaino, Paola MonicaCARBON NANOTUBESELECTROCATALYSISOXYGENhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Using DFT computational methods, single–walled carbon nanotubes (CNT) are explored in different geometric configurations (armchair, chiral and zigzag) doped with Fe. Geometry, electronic structure and magnetic properties are investigated for all systems, in order to evaluate a potential application of these structures as electrocatalysts in efficient and low– cost fuel cells. In search for a better electrode material, we turn our attention on nature for help. Oxygen molecules are well–known to reveal a remarkable affinity to the heme group. Therefore, we model the adsorption/dissociative behavior of oxygen molecules on carbon nanotubes doped with Fe atoms. We analyze in detail the effect of the chiral nature of carbon nanotubes that governs their electric, magnetic and chemical behavior. Our results indicate that the dissociation phenomenon involving the armchair (5,5) Fe@CNT is more favored than other chiralities and other doped CNT systems, leading to the lowest activation barrier.Fil: Nuñez, José Luis. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; ArgentinaFil: Belletti, Gustavo Daniel. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; ArgentinaFil: Colombo, Estefanía. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; ArgentinaFil: Nazmutdinov, Renat. Kazan National Research Technological University; RusiaFil: Quaino, Paola Monica. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; ArgentinaRoyal Society of Chemistry2023-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/229849Nuñez, José Luis; Belletti, Gustavo Daniel; Colombo, Estefanía; Nazmutdinov, Renat; Quaino, Paola Monica; Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 25; 34; 8-2023; 23242-232481463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2023/CP/D3CP02670Ainfo:eu-repo/semantics/altIdentifier/doi/10.1039/D3CP02670Ainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:47:12Zoai:ri.conicet.gov.ar:11336/229849instacron: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:34982025-09-03 09:47:13.008CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction
title Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction
spellingShingle Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction
Nuñez, José Luis
CARBON NANOTUBES
ELECTROCATALYSIS
OXYGEN
title_short Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction
title_full Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction
title_fullStr Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction
title_full_unstemmed Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction
title_sort Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction
dc.creator.none.fl_str_mv Nuñez, José Luis
Belletti, Gustavo Daniel
Colombo, Estefanía
Nazmutdinov, Renat
Quaino, Paola Monica
author Nuñez, José Luis
author_facet Nuñez, José Luis
Belletti, Gustavo Daniel
Colombo, Estefanía
Nazmutdinov, Renat
Quaino, Paola Monica
author_role author
author2 Belletti, Gustavo Daniel
Colombo, Estefanía
Nazmutdinov, Renat
Quaino, Paola Monica
author2_role author
author
author
author
dc.subject.none.fl_str_mv CARBON NANOTUBES
ELECTROCATALYSIS
OXYGEN
topic CARBON NANOTUBES
ELECTROCATALYSIS
OXYGEN
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Using DFT computational methods, single–walled carbon nanotubes (CNT) are explored in different geometric configurations (armchair, chiral and zigzag) doped with Fe. Geometry, electronic structure and magnetic properties are investigated for all systems, in order to evaluate a potential application of these structures as electrocatalysts in efficient and low– cost fuel cells. In search for a better electrode material, we turn our attention on nature for help. Oxygen molecules are well–known to reveal a remarkable affinity to the heme group. Therefore, we model the adsorption/dissociative behavior of oxygen molecules on carbon nanotubes doped with Fe atoms. We analyze in detail the effect of the chiral nature of carbon nanotubes that governs their electric, magnetic and chemical behavior. Our results indicate that the dissociation phenomenon involving the armchair (5,5) Fe@CNT is more favored than other chiralities and other doped CNT systems, leading to the lowest activation barrier.
Fil: Nuñez, José Luis. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Belletti, Gustavo Daniel. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Colombo, Estefanía. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Nazmutdinov, Renat. Kazan National Research Technological University; Rusia
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
description Using DFT computational methods, single–walled carbon nanotubes (CNT) are explored in different geometric configurations (armchair, chiral and zigzag) doped with Fe. Geometry, electronic structure and magnetic properties are investigated for all systems, in order to evaluate a potential application of these structures as electrocatalysts in efficient and low– cost fuel cells. In search for a better electrode material, we turn our attention on nature for help. Oxygen molecules are well–known to reveal a remarkable affinity to the heme group. Therefore, we model the adsorption/dissociative behavior of oxygen molecules on carbon nanotubes doped with Fe atoms. We analyze in detail the effect of the chiral nature of carbon nanotubes that governs their electric, magnetic and chemical behavior. Our results indicate that the dissociation phenomenon involving the armchair (5,5) Fe@CNT is more favored than other chiralities and other doped CNT systems, leading to the lowest activation barrier.
publishDate 2023
dc.date.none.fl_str_mv 2023-08
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/11336/229849
Nuñez, José Luis; Belletti, Gustavo Daniel; Colombo, Estefanía; Nazmutdinov, Renat; Quaino, Paola Monica; Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 25; 34; 8-2023; 23242-23248
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/229849
identifier_str_mv Nuñez, José Luis; Belletti, Gustavo Daniel; Colombo, Estefanía; Nazmutdinov, Renat; Quaino, Paola Monica; Fe-doped carbon nanotubes: towards the molecular design of new catalysts for the oxygen reduction reaction; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 25; 34; 8-2023; 23242-23248
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2023/CP/D3CP02670A
info:eu-repo/semantics/altIdentifier/doi/10.1039/D3CP02670A
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 Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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
_version_ 1842268842296868864
score 13.13397

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