A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube

Autores
Verdinelli, Valeria; German, Estefania; Luna, Carla Romina; Marchetti, Jorge Mario; Volpe, María Alicia; Juan, Alfredo
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
adsorption on Ru-decorated (8,0) zigzag single-walled carbon nanotube (SWCNT) was studied using density functional theory (DFT). Several decoration sites on the CNT surface were investigated before atomic or molecular hydrogen adsorption. The most stable location for a single Ru atom is above the hollow site, with an adsorption energy of Eads(Ru) = −2.133 eV. Ru decoration increases hydrogen adsorption energy nearly 46% compared to pristine CNT. When a hydrogen molecule is considered on Ru/SWCNT its adsorption is dissociative with an Eads(H2) = −0.697 eV. The Ru-decorated SWCNT systems exhibit magnetic properties. Density of states (DOS) and overlap population density of states (OPDOS) were computed in order to study the evolution of the chemical bonding. C–C bonds interact with Ru and are weakened after adsorption. Strong Ru–H bonds are formed during hydrogen adsorption process at expenses of C–Ru bonds. The mains interactions include the Ru 5pz and 4dz2 and C 2pz bands.
Fil: Verdinelli, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Norwegian University of Life Sciences; Noruega
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Luna, Carla Romina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Marchetti, Jorge Mario. Norwegian University of Life Sciences; Noruega. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Planta Piloto de Ingeniería Química (i); Argentina. Universidad Nacional del Sur. Departamento de Química; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Materia
Dft
Swcnt (8,0)
Hydrogen Storage
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:11336/13546
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/13546
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotubeVerdinelli, ValeriaGerman, EstefaniaLuna, Carla RominaMarchetti, Jorge MarioVolpe, María AliciaJuan, AlfredoDftSwcnt (8,0)Hydrogen Storagehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1adsorption on Ru-decorated (8,0) zigzag single-walled carbon nanotube (SWCNT) was studied using density functional theory (DFT). Several decoration sites on the CNT surface were investigated before atomic or molecular hydrogen adsorption. The most stable location for a single Ru atom is above the hollow site, with an adsorption energy of Eads(Ru) = −2.133 eV. Ru decoration increases hydrogen adsorption energy nearly 46% compared to pristine CNT. When a hydrogen molecule is considered on Ru/SWCNT its adsorption is dissociative with an Eads(H2) = −0.697 eV. The Ru-decorated SWCNT systems exhibit magnetic properties. Density of states (DOS) and overlap population density of states (OPDOS) were computed in order to study the evolution of the chemical bonding. C–C bonds interact with Ru and are weakened after adsorption. Strong Ru–H bonds are formed during hydrogen adsorption process at expenses of C–Ru bonds. The mains interactions include the Ru 5pz and 4dz2 and C 2pz bands.Fil: Verdinelli, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Norwegian University of Life Sciences; NoruegaFil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Luna, Carla Romina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Marchetti, Jorge Mario. Norwegian University of Life Sciences; Noruega. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Planta Piloto de Ingeniería Química (i); Argentina. Universidad Nacional del Sur. Departamento de Química; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaAmerican Chemical Society2014-11info: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/11336/13546Verdinelli, Valeria; German, Estefania; Luna, Carla Romina; Marchetti, Jorge Mario; Volpe, María Alicia; et al.; A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube; American Chemical Society; Journal of Physical Chemistry C; 118; 48; 11-2014; 27672-276801932-7447enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp508183tinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp508183tinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:09:28Zoai:ri.conicet.gov.ar:11336/13546instacron: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 10:09:28.66CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube
title A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube
spellingShingle A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube
Verdinelli, Valeria
Dft
Swcnt (8,0)
Hydrogen Storage
title_short A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube
title_full A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube
title_fullStr A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube
title_full_unstemmed A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube
title_sort A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube
dc.creator.none.fl_str_mv Verdinelli, Valeria
German, Estefania
Luna, Carla Romina
Marchetti, Jorge Mario
Volpe, María Alicia
Juan, Alfredo
author Verdinelli, Valeria
author_facet Verdinelli, Valeria
German, Estefania
Luna, Carla Romina
Marchetti, Jorge Mario
Volpe, María Alicia
Juan, Alfredo
author_role author
author2 German, Estefania
Luna, Carla Romina
Marchetti, Jorge Mario
Volpe, María Alicia
Juan, Alfredo
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Dft
Swcnt (8,0)
Hydrogen Storage
topic Dft
Swcnt (8,0)
Hydrogen Storage
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv adsorption on Ru-decorated (8,0) zigzag single-walled carbon nanotube (SWCNT) was studied using density functional theory (DFT). Several decoration sites on the CNT surface were investigated before atomic or molecular hydrogen adsorption. The most stable location for a single Ru atom is above the hollow site, with an adsorption energy of Eads(Ru) = −2.133 eV. Ru decoration increases hydrogen adsorption energy nearly 46% compared to pristine CNT. When a hydrogen molecule is considered on Ru/SWCNT its adsorption is dissociative with an Eads(H2) = −0.697 eV. The Ru-decorated SWCNT systems exhibit magnetic properties. Density of states (DOS) and overlap population density of states (OPDOS) were computed in order to study the evolution of the chemical bonding. C–C bonds interact with Ru and are weakened after adsorption. Strong Ru–H bonds are formed during hydrogen adsorption process at expenses of C–Ru bonds. The mains interactions include the Ru 5pz and 4dz2 and C 2pz bands.
Fil: Verdinelli, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Norwegian University of Life Sciences; Noruega
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Luna, Carla Romina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Marchetti, Jorge Mario. Norwegian University of Life Sciences; Noruega. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Planta Piloto de Ingeniería Química (i); Argentina. Universidad Nacional del Sur. Departamento de Química; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
description adsorption on Ru-decorated (8,0) zigzag single-walled carbon nanotube (SWCNT) was studied using density functional theory (DFT). Several decoration sites on the CNT surface were investigated before atomic or molecular hydrogen adsorption. The most stable location for a single Ru atom is above the hollow site, with an adsorption energy of Eads(Ru) = −2.133 eV. Ru decoration increases hydrogen adsorption energy nearly 46% compared to pristine CNT. When a hydrogen molecule is considered on Ru/SWCNT its adsorption is dissociative with an Eads(H2) = −0.697 eV. The Ru-decorated SWCNT systems exhibit magnetic properties. Density of states (DOS) and overlap population density of states (OPDOS) were computed in order to study the evolution of the chemical bonding. C–C bonds interact with Ru and are weakened after adsorption. Strong Ru–H bonds are formed during hydrogen adsorption process at expenses of C–Ru bonds. The mains interactions include the Ru 5pz and 4dz2 and C 2pz bands.
publishDate 2014
dc.date.none.fl_str_mv 2014-11
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/11336/13546
Verdinelli, Valeria; German, Estefania; Luna, Carla Romina; Marchetti, Jorge Mario; Volpe, María Alicia; et al.; A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube; American Chemical Society; Journal of Physical Chemistry C; 118; 48; 11-2014; 27672-27680
1932-7447
url http://hdl.handle.net/11336/13546
identifier_str_mv Verdinelli, Valeria; German, Estefania; Luna, Carla Romina; Marchetti, Jorge Mario; Volpe, María Alicia; et al.; A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube; American Chemical Society; Journal of Physical Chemistry C; 118; 48; 11-2014; 27672-27680
1932-7447
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp508183t
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp508183t
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
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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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