DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysis

Autores
González Fá, Alejandro Javier; Orazi, Valeria; Gonzalez, Estela Andrea; Juan, Alfredo; López Corral, Ignacio
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Adsorption of β-d-glucose onto Pt decorated carbon nanotubes (CNTs) was studied using density functional theory (DFT) methods including van der Waals (vdW) forces. Several adsorption geometries were analyzed evaluating the aptitude of different atoms fromβ-d-glucose molecule to be bonded with a Pt atom previously supported. The influence of vdW interactions in structure stabilization was also studied using overlap population (OP) and bonding order (BO) analysis. The results show strong short-range bonds between the O atoms from β-d-glucose and Pt decoration. The long-range interactions, mainly from O and H atoms from the adsorbate, demonstrate a significant contribution for stabilization of some geometric configurations. In effect, adsorption geometries where glucose interacts though the O atom of the ring or OH groups are favored by vdW forces, becoming the most stable systems. On the other hand, the geometry with the strongest OPt bond but a very small contribution from vdW interactions results less stable. DOS analysis shows the stabilization of β-d-glucose after adsorption and a strong chemical interaction with Pt/CNT.
Fil: González Fá, Alejandro Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Química; Argentina
Fil: Orazi, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Eléctrica y de Computadoras; Argentina
Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: López Corral, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Materia
Bonding
Cnt
Dft
Glucose
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/56835
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/56835
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysisGonzález Fá, Alejandro JavierOrazi, ValeriaGonzalez, Estela AndreaJuan, AlfredoLópez Corral, IgnacioBondingCntDftGlucosehttps://purl.org/becyt/ford/2.10https://purl.org/becyt/ford/2Adsorption of β-d-glucose onto Pt decorated carbon nanotubes (CNTs) was studied using density functional theory (DFT) methods including van der Waals (vdW) forces. Several adsorption geometries were analyzed evaluating the aptitude of different atoms fromβ-d-glucose molecule to be bonded with a Pt atom previously supported. The influence of vdW interactions in structure stabilization was also studied using overlap population (OP) and bonding order (BO) analysis. The results show strong short-range bonds between the O atoms from β-d-glucose and Pt decoration. The long-range interactions, mainly from O and H atoms from the adsorbate, demonstrate a significant contribution for stabilization of some geometric configurations. In effect, adsorption geometries where glucose interacts though the O atom of the ring or OH groups are favored by vdW forces, becoming the most stable systems. On the other hand, the geometry with the strongest OPt bond but a very small contribution from vdW interactions results less stable. DOS analysis shows the stabilization of β-d-glucose after adsorption and a strong chemical interaction with Pt/CNT.Fil: González Fá, Alejandro Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Química; ArgentinaFil: Orazi, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Eléctrica y de Computadoras; ArgentinaFil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: López Corral, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaElsevier Science2017-11-30info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/56835González Fá, Alejandro Javier; Orazi, Valeria; Gonzalez, Estela Andrea; Juan, Alfredo; López Corral, Ignacio; DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysis; Elsevier Science; Applied Surface Science; 423; 30-11-2017; 542-5480169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169433217315829info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2017.05.227info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:53:30Zoai:ri.conicet.gov.ar:11336/56835instacron: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 09:53:30.492CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysis
title DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysis
spellingShingle DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysis
González Fá, Alejandro Javier
Bonding
Cnt
Dft
Glucose
title_short DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysis
title_full DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysis
title_fullStr DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysis
title_full_unstemmed DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysis
title_sort DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysis
dc.creator.none.fl_str_mv González Fá, Alejandro Javier
Orazi, Valeria
Gonzalez, Estela Andrea
Juan, Alfredo
López Corral, Ignacio
author González Fá, Alejandro Javier
author_facet González Fá, Alejandro Javier
Orazi, Valeria
Gonzalez, Estela Andrea
Juan, Alfredo
López Corral, Ignacio
author_role author
author2 Orazi, Valeria
Gonzalez, Estela Andrea
Juan, Alfredo
López Corral, Ignacio
author2_role author
author
author
author
dc.subject.none.fl_str_mv Bonding
Cnt
Dft
Glucose
topic Bonding
Cnt
Dft
Glucose
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.10
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv Adsorption of β-d-glucose onto Pt decorated carbon nanotubes (CNTs) was studied using density functional theory (DFT) methods including van der Waals (vdW) forces. Several adsorption geometries were analyzed evaluating the aptitude of different atoms fromβ-d-glucose molecule to be bonded with a Pt atom previously supported. The influence of vdW interactions in structure stabilization was also studied using overlap population (OP) and bonding order (BO) analysis. The results show strong short-range bonds between the O atoms from β-d-glucose and Pt decoration. The long-range interactions, mainly from O and H atoms from the adsorbate, demonstrate a significant contribution for stabilization of some geometric configurations. In effect, adsorption geometries where glucose interacts though the O atom of the ring or OH groups are favored by vdW forces, becoming the most stable systems. On the other hand, the geometry with the strongest OPt bond but a very small contribution from vdW interactions results less stable. DOS analysis shows the stabilization of β-d-glucose after adsorption and a strong chemical interaction with Pt/CNT.
Fil: González Fá, Alejandro Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Química; Argentina
Fil: Orazi, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Eléctrica y de Computadoras; Argentina
Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: López Corral, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
description Adsorption of β-d-glucose onto Pt decorated carbon nanotubes (CNTs) was studied using density functional theory (DFT) methods including van der Waals (vdW) forces. Several adsorption geometries were analyzed evaluating the aptitude of different atoms fromβ-d-glucose molecule to be bonded with a Pt atom previously supported. The influence of vdW interactions in structure stabilization was also studied using overlap population (OP) and bonding order (BO) analysis. The results show strong short-range bonds between the O atoms from β-d-glucose and Pt decoration. The long-range interactions, mainly from O and H atoms from the adsorbate, demonstrate a significant contribution for stabilization of some geometric configurations. In effect, adsorption geometries where glucose interacts though the O atom of the ring or OH groups are favored by vdW forces, becoming the most stable systems. On the other hand, the geometry with the strongest OPt bond but a very small contribution from vdW interactions results less stable. DOS analysis shows the stabilization of β-d-glucose after adsorption and a strong chemical interaction with Pt/CNT.
publishDate 2017
dc.date.none.fl_str_mv 2017-11-30
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/11336/56835
González Fá, Alejandro Javier; Orazi, Valeria; Gonzalez, Estela Andrea; Juan, Alfredo; López Corral, Ignacio; DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysis; Elsevier Science; Applied Surface Science; 423; 30-11-2017; 542-548
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/56835
identifier_str_mv González Fá, Alejandro Javier; Orazi, Valeria; Gonzalez, Estela Andrea; Juan, Alfredo; López Corral, Ignacio; DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum: A bonding analysis; Elsevier Science; Applied Surface Science; 423; 30-11-2017; 542-548
0169-4332
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169433217315829
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2017.05.227
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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 13.13397

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