DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption

Autores
Ambrusi, Rubén Eduardo; Luna, Carla Romina; Juan, Alfredo; Pronsato, Maria Estela
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Rh adatom stability on graphene, with and without defects has been investigated by density functional theory (DFT) calculations to evaluate the feasibility to achieve a uniform dispersion of the metallic atom. Different defects introduced include B dopants, single vacancies and double 585 and 555-777 type vacancies. An energetic analysis of the hydrogen adsorption capacity for the different Rh decorated graphene structures was also performed. Dispersion force contribution to the adsorption energy was determined in order to obtain a quantitative method to know whether H2 molecules adsorbed chemically or the adsorption on the Rh decorated graphene supports is controlled by van der Waals forces. Partial density of states (PDOS) for the different systems, were obtained to understand the Rh-C, H2-Rh (adsorbed) and H-H interactions and magnetic effects, before and after Rh and H2 adsorption. When H2 molecules bind to Rh adatoms, an electrostatic interaction occurs due to a charge transfer from the metal to the graphene surfaces after adsorption. Bonding and Bader charge analysis are also included.
Fil: Ambrusi, Rubén Eduardo. 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: Luna, Carla Romina. 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: Pronsato, Maria Estela. 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
Materia
Dft
Graphene
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/62288
Acceder
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network_name_str CONICET Digital (CONICET)
spelling DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorptionAmbrusi, Rubén EduardoLuna, Carla RominaJuan, AlfredoPronsato, Maria EstelaDftGraphenehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Rh adatom stability on graphene, with and without defects has been investigated by density functional theory (DFT) calculations to evaluate the feasibility to achieve a uniform dispersion of the metallic atom. Different defects introduced include B dopants, single vacancies and double 585 and 555-777 type vacancies. An energetic analysis of the hydrogen adsorption capacity for the different Rh decorated graphene structures was also performed. Dispersion force contribution to the adsorption energy was determined in order to obtain a quantitative method to know whether H2 molecules adsorbed chemically or the adsorption on the Rh decorated graphene supports is controlled by van der Waals forces. Partial density of states (PDOS) for the different systems, were obtained to understand the Rh-C, H2-Rh (adsorbed) and H-H interactions and magnetic effects, before and after Rh and H2 adsorption. When H2 molecules bind to Rh adatoms, an electrostatic interaction occurs due to a charge transfer from the metal to the graphene surfaces after adsorption. Bonding and Bader charge analysis are also included.Fil: Ambrusi, Rubén Eduardo. 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: Luna, Carla Romina. 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: Pronsato, Maria Estela. 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; ArgentinaRoyal Society of Chemistry2016-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/62288Ambrusi, Rubén Eduardo; Luna, Carla Romina; Juan, Alfredo; Pronsato, Maria Estela; DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption; Royal Society of Chemistry; RSC Advances; 6; 87; 8-2016; 83926-839412046-2069CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/c6ra16604kinfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA16604Kinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:10:25Zoai:ri.conicet.gov.ar:11336/62288instacron: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 10:10:25.457CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption
title DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption
spellingShingle DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption
Ambrusi, Rubén Eduardo
Dft
Graphene
title_short DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption
title_full DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption
title_fullStr DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption
title_full_unstemmed DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption
title_sort DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption
dc.creator.none.fl_str_mv Ambrusi, Rubén Eduardo
Luna, Carla Romina
Juan, Alfredo
Pronsato, Maria Estela
author Ambrusi, Rubén Eduardo
author_facet Ambrusi, Rubén Eduardo
Luna, Carla Romina
Juan, Alfredo
Pronsato, Maria Estela
author_role author
author2 Luna, Carla Romina
Juan, Alfredo
Pronsato, Maria Estela
author2_role author
author
author
dc.subject.none.fl_str_mv Dft
Graphene
topic Dft
Graphene
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Rh adatom stability on graphene, with and without defects has been investigated by density functional theory (DFT) calculations to evaluate the feasibility to achieve a uniform dispersion of the metallic atom. Different defects introduced include B dopants, single vacancies and double 585 and 555-777 type vacancies. An energetic analysis of the hydrogen adsorption capacity for the different Rh decorated graphene structures was also performed. Dispersion force contribution to the adsorption energy was determined in order to obtain a quantitative method to know whether H2 molecules adsorbed chemically or the adsorption on the Rh decorated graphene supports is controlled by van der Waals forces. Partial density of states (PDOS) for the different systems, were obtained to understand the Rh-C, H2-Rh (adsorbed) and H-H interactions and magnetic effects, before and after Rh and H2 adsorption. When H2 molecules bind to Rh adatoms, an electrostatic interaction occurs due to a charge transfer from the metal to the graphene surfaces after adsorption. Bonding and Bader charge analysis are also included.
Fil: Ambrusi, Rubén Eduardo. 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: Luna, Carla Romina. 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: Pronsato, Maria Estela. 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
description Rh adatom stability on graphene, with and without defects has been investigated by density functional theory (DFT) calculations to evaluate the feasibility to achieve a uniform dispersion of the metallic atom. Different defects introduced include B dopants, single vacancies and double 585 and 555-777 type vacancies. An energetic analysis of the hydrogen adsorption capacity for the different Rh decorated graphene structures was also performed. Dispersion force contribution to the adsorption energy was determined in order to obtain a quantitative method to know whether H2 molecules adsorbed chemically or the adsorption on the Rh decorated graphene supports is controlled by van der Waals forces. Partial density of states (PDOS) for the different systems, were obtained to understand the Rh-C, H2-Rh (adsorbed) and H-H interactions and magnetic effects, before and after Rh and H2 adsorption. When H2 molecules bind to Rh adatoms, an electrostatic interaction occurs due to a charge transfer from the metal to the graphene surfaces after adsorption. Bonding and Bader charge analysis are also included.
publishDate 2016
dc.date.none.fl_str_mv 2016-08
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/11336/62288
Ambrusi, Rubén Eduardo; Luna, Carla Romina; Juan, Alfredo; Pronsato, Maria Estela; DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption; Royal Society of Chemistry; RSC Advances; 6; 87; 8-2016; 83926-83941
2046-2069
CONICET Digital
CONICET
url http://hdl.handle.net/11336/62288
identifier_str_mv Ambrusi, Rubén Eduardo; Luna, Carla Romina; Juan, Alfredo; Pronsato, Maria Estela; DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption; Royal Society of Chemistry; RSC Advances; 6; 87; 8-2016; 83926-83941
2046-2069
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/c6ra16604k
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA16604K
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
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
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score 13.13397

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