On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite

Autores
Ferullo, Ricardo; Domancich, Nicolás Fernando; Castellani, Norberto Jorge
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The atomic hydrogen physisorption on graphite was studied using the hydrogen-coronene model system and the van der Waals corrected-density functional theory (DFT + vdW). The results show that H preferentially occupies the hollow site. The adsorption energy at this site is calculated as 38.1 meV, in very good agreement with the available experimental measurements on a single graphite layer (39.2 ± 0.5 meV) and with reported MP2/aug-cc-pVDZ calculations (39.7 meV). The results suggest that, in DFT simulations, dispersion corrections should be considered in order to obtain accurate distances, adsorption energies and diffusion barriers in physisorption processes such as those occurring in the cold interstellar medium. © 2010 Elsevier B.V. All rights reserved.
Fil: Ferullo, Ricardo. 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. 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
Fil: Domancich, Nicolás Fernando. 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: Castellani, Norberto Jorge. 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
Graphite
Hydrogen
Van Der Waals
Dft
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:11336/64037
Acceder
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network_name_str CONICET Digital (CONICET)
spelling On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphiteFerullo, RicardoDomancich, Nicolás FernandoCastellani, Norberto JorgeGraphiteHydrogenVan Der WaalsDfthttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The atomic hydrogen physisorption on graphite was studied using the hydrogen-coronene model system and the van der Waals corrected-density functional theory (DFT + vdW). The results show that H preferentially occupies the hollow site. The adsorption energy at this site is calculated as 38.1 meV, in very good agreement with the available experimental measurements on a single graphite layer (39.2 ± 0.5 meV) and with reported MP2/aug-cc-pVDZ calculations (39.7 meV). The results suggest that, in DFT simulations, dispersion corrections should be considered in order to obtain accurate distances, adsorption energies and diffusion barriers in physisorption processes such as those occurring in the cold interstellar medium. © 2010 Elsevier B.V. All rights reserved.Fil: Ferullo, Ricardo. 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. 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; ArgentinaFil: Domancich, Nicolás Fernando. 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: Castellani, Norberto Jorge. 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; ArgentinaElsevier Science2010-11info: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/11336/64037Ferullo, Ricardo; Domancich, Nicolás Fernando; Castellani, Norberto Jorge; On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite; Elsevier Science; Chemical Physics Letters; 500; 4-6; 11-2010; 283-2860009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2010.10.027info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S000926141001393Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:41:10Zoai:ri.conicet.gov.ar:11336/64037instacron: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:34982025-10-15 15:41:10.987CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite
title On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite
spellingShingle On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite
Ferullo, Ricardo
Graphite
Hydrogen
Van Der Waals
Dft
title_short On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite
title_full On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite
title_fullStr On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite
title_full_unstemmed On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite
title_sort On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite
dc.creator.none.fl_str_mv Ferullo, Ricardo
Domancich, Nicolás Fernando
Castellani, Norberto Jorge
author Ferullo, Ricardo
author_facet Ferullo, Ricardo
Domancich, Nicolás Fernando
Castellani, Norberto Jorge
author_role author
author2 Domancich, Nicolás Fernando
Castellani, Norberto Jorge
author2_role author
author
dc.subject.none.fl_str_mv Graphite
Hydrogen
Van Der Waals
Dft
topic Graphite
Hydrogen
Van Der Waals
Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The atomic hydrogen physisorption on graphite was studied using the hydrogen-coronene model system and the van der Waals corrected-density functional theory (DFT + vdW). The results show that H preferentially occupies the hollow site. The adsorption energy at this site is calculated as 38.1 meV, in very good agreement with the available experimental measurements on a single graphite layer (39.2 ± 0.5 meV) and with reported MP2/aug-cc-pVDZ calculations (39.7 meV). The results suggest that, in DFT simulations, dispersion corrections should be considered in order to obtain accurate distances, adsorption energies and diffusion barriers in physisorption processes such as those occurring in the cold interstellar medium. © 2010 Elsevier B.V. All rights reserved.
Fil: Ferullo, Ricardo. 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. 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
Fil: Domancich, Nicolás Fernando. 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: Castellani, Norberto Jorge. 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 The atomic hydrogen physisorption on graphite was studied using the hydrogen-coronene model system and the van der Waals corrected-density functional theory (DFT + vdW). The results show that H preferentially occupies the hollow site. The adsorption energy at this site is calculated as 38.1 meV, in very good agreement with the available experimental measurements on a single graphite layer (39.2 ± 0.5 meV) and with reported MP2/aug-cc-pVDZ calculations (39.7 meV). The results suggest that, in DFT simulations, dispersion corrections should be considered in order to obtain accurate distances, adsorption energies and diffusion barriers in physisorption processes such as those occurring in the cold interstellar medium. © 2010 Elsevier B.V. All rights reserved.
publishDate 2010
dc.date.none.fl_str_mv 2010-11
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/11336/64037
Ferullo, Ricardo; Domancich, Nicolás Fernando; Castellani, Norberto Jorge; On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite; Elsevier Science; Chemical Physics Letters; 500; 4-6; 11-2010; 283-286
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/64037
identifier_str_mv Ferullo, Ricardo; Domancich, Nicolás Fernando; Castellani, Norberto Jorge; On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite; Elsevier Science; Chemical Physics Letters; 500; 4-6; 11-2010; 283-286
0009-2614
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2010.10.027
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S000926141001393X
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
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 13.22299

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