Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes

Autores
López Corral, Ignacio; Germán, E.; Volpe, María Alicia; Brizuela, Graciela Petra; Juan, Alfredo
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work we report a theoretical study on the atomic and molecular hydrogen adsorption onto Pd-decorated graphene monolayer and carbon nanotubes by a semiempirical tight-binding method. We first investigated the preferential adsorption geometry, considering different adsorption sites on the carbon surface, and then studied the evolution of the chemical bonding by evaluation of the overlap population (OP) and crystal orbital overlap population (COOP). Our results show that strong C?Pd and H?Pd bonds are formed during atomic hydrogen adsorption, with an important role in the bonding of C 2pz and Pd 5s, 5pz and 4dz2 orbitals. The hydrogen storage mechanism in Pd-doped carbonbased materials seems to involve the dissociation of H2 molecule on the decoration points and the bonding between resultant atomic hydrogen and the carbon surface.
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. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Germán, E.. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Brizuela, Graciela Petra. 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. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Juan, Alfredo. 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. Universidad Nacional del Sur. Departamento de Física; Argentina
Materia
Hydrogen adsorption
Carbon nanotubes
Graphene
Palladium
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:11336/276673
Acceder
id CONICETDig_899d0052e9fa8d948d6e5cf2239e0025
oai_identifier_str oai:ri.conicet.gov.ar:11336/276673
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubesLópez Corral, IgnacioGermán, E.Volpe, María AliciaBrizuela, Graciela PetraJuan, AlfredoHydrogen adsorptionCarbon nanotubesGraphenePalladiumhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In this work we report a theoretical study on the atomic and molecular hydrogen adsorption onto Pd-decorated graphene monolayer and carbon nanotubes by a semiempirical tight-binding method. We first investigated the preferential adsorption geometry, considering different adsorption sites on the carbon surface, and then studied the evolution of the chemical bonding by evaluation of the overlap population (OP) and crystal orbital overlap population (COOP). Our results show that strong C?Pd and H?Pd bonds are formed during atomic hydrogen adsorption, with an important role in the bonding of C 2pz and Pd 5s, 5pz and 4dz2 orbitals. The hydrogen storage mechanism in Pd-doped carbonbased materials seems to involve the dissociation of H2 molecule on the decoration points and the bonding between resultant atomic hydrogen and the carbon surface.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. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Germán, E.. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaFil: Brizuela, Graciela Petra. 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. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Juan, Alfredo. 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. Universidad Nacional del Sur. Departamento de Física; ArgentinaPergamon-Elsevier Science Ltd2010-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/276673López Corral, Ignacio; Germán, E.; Volpe, María Alicia; Brizuela, Graciela Petra; Juan, Alfredo; Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 35; 6; 3-2010; 2377-23840360-3199CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0360319909021144info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2009.12.155info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-12-23T14:39:45Zoai:ri.conicet.gov.ar:11336/276673instacron: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:34982025-12-23 14:39:45.924CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes
title Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes
spellingShingle Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes
López Corral, Ignacio
Hydrogen adsorption
Carbon nanotubes
Graphene
Palladium
title_short Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes
title_full Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes
title_fullStr Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes
title_full_unstemmed Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes
title_sort Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes
dc.creator.none.fl_str_mv López Corral, Ignacio
Germán, E.
Volpe, María Alicia
Brizuela, Graciela Petra
Juan, Alfredo
author López Corral, Ignacio
author_facet López Corral, Ignacio
Germán, E.
Volpe, María Alicia
Brizuela, Graciela Petra
Juan, Alfredo
author_role author
author2 Germán, E.
Volpe, María Alicia
Brizuela, Graciela Petra
Juan, Alfredo
author2_role author
author
author
author
dc.subject.none.fl_str_mv Hydrogen adsorption
Carbon nanotubes
Graphene
Palladium
topic Hydrogen adsorption
Carbon nanotubes
Graphene
Palladium
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work we report a theoretical study on the atomic and molecular hydrogen adsorption onto Pd-decorated graphene monolayer and carbon nanotubes by a semiempirical tight-binding method. We first investigated the preferential adsorption geometry, considering different adsorption sites on the carbon surface, and then studied the evolution of the chemical bonding by evaluation of the overlap population (OP) and crystal orbital overlap population (COOP). Our results show that strong C?Pd and H?Pd bonds are formed during atomic hydrogen adsorption, with an important role in the bonding of C 2pz and Pd 5s, 5pz and 4dz2 orbitals. The hydrogen storage mechanism in Pd-doped carbonbased materials seems to involve the dissociation of H2 molecule on the decoration points and the bonding between resultant atomic hydrogen and the carbon surface.
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. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Germán, E.. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Brizuela, Graciela Petra. 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. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Juan, Alfredo. 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. Universidad Nacional del Sur. Departamento de Física; Argentina
description In this work we report a theoretical study on the atomic and molecular hydrogen adsorption onto Pd-decorated graphene monolayer and carbon nanotubes by a semiempirical tight-binding method. We first investigated the preferential adsorption geometry, considering different adsorption sites on the carbon surface, and then studied the evolution of the chemical bonding by evaluation of the overlap population (OP) and crystal orbital overlap population (COOP). Our results show that strong C?Pd and H?Pd bonds are formed during atomic hydrogen adsorption, with an important role in the bonding of C 2pz and Pd 5s, 5pz and 4dz2 orbitals. The hydrogen storage mechanism in Pd-doped carbonbased materials seems to involve the dissociation of H2 molecule on the decoration points and the bonding between resultant atomic hydrogen and the carbon surface.
publishDate 2010
dc.date.none.fl_str_mv 2010-03
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/11336/276673
López Corral, Ignacio; Germán, E.; Volpe, María Alicia; Brizuela, Graciela Petra; Juan, Alfredo; Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 35; 6; 3-2010; 2377-2384
0360-3199
CONICET Digital
CONICET
url http://hdl.handle.net/11336/276673
identifier_str_mv López Corral, Ignacio; Germán, E.; Volpe, María Alicia; Brizuela, Graciela Petra; Juan, Alfredo; Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 35; 6; 3-2010; 2377-2384
0360-3199
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/abs/pii/S0360319909021144
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2009.12.155
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
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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_ 1852335774495670272
score 12.952241

Publicaciones similares