Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption

Autores
Juarez, Maria Fernanda; Santos, Elizabeth del Carmen
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have investigated the adsorption and diffusion of hydrogen atoms at planar (1 0 0), (1 1 1), and stepped (1 1 n) silver surfaces by density functional theory. At low coverage, hydrogen atoms tend to adsorb on step sites rather than on the terrace. The adsorption energy for hydrogen on steps stays almost the same for all (1 1 n) surfaces, showing the local character of the orbitals on these sites. However, the situation is different on the terrace. The adsorption depends on both the position and the length of the terrace. The stability of hydrogen is higher on the middle of the terrace. In contrast to the planar (1 0 0) surface, the adsorption energy decreases when the coverage on the steps increases. Small activation barriers for the up- or downward diffusion show that hydrogen atoms can reach the steps easily at room temperature.
Fil: Juarez, Maria Fernanda. Universitat Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Santos, Elizabeth del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universitat Ulm; Alemania. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Materia
Stepped surfaces
Ag(11n)
Hydrogen
Energetics
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:11336/188668
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen AdsorptionJuarez, Maria FernandaSantos, Elizabeth del CarmenStepped surfacesAg(11n)HydrogenEnergeticshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We have investigated the adsorption and diffusion of hydrogen atoms at planar (1 0 0), (1 1 1), and stepped (1 1 n) silver surfaces by density functional theory. At low coverage, hydrogen atoms tend to adsorb on step sites rather than on the terrace. The adsorption energy for hydrogen on steps stays almost the same for all (1 1 n) surfaces, showing the local character of the orbitals on these sites. However, the situation is different on the terrace. The adsorption depends on both the position and the length of the terrace. The stability of hydrogen is higher on the middle of the terrace. In contrast to the planar (1 0 0) surface, the adsorption energy decreases when the coverage on the steps increases. Small activation barriers for the up- or downward diffusion show that hydrogen atoms can reach the steps easily at room temperature.Fil: Juarez, Maria Fernanda. Universitat Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Santos, Elizabeth del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universitat Ulm; Alemania. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaAmerican Chemical Society2016-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/188668Juarez, Maria Fernanda; Santos, Elizabeth del Carmen; Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption; American Chemical Society; Journal of Physical Chemistry C; 120; 4; 5-2016; 2109-21181932-74471932-7455CONICET DigitalCONICETenghttps://ri.conicet.gov.ar/handle/11336/79460info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.5b08041info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.5b08041info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:15:55Zoai:ri.conicet.gov.ar:11336/188668instacron: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:34982025-10-22 11:15:56.075CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption
title Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption
spellingShingle Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption
Juarez, Maria Fernanda
Stepped surfaces
Ag(11n)
Hydrogen
Energetics
title_short Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption
title_full Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption
title_fullStr Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption
title_full_unstemmed Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption
title_sort Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption
dc.creator.none.fl_str_mv Juarez, Maria Fernanda
Santos, Elizabeth del Carmen
author Juarez, Maria Fernanda
author_facet Juarez, Maria Fernanda
Santos, Elizabeth del Carmen
author_role author
author2 Santos, Elizabeth del Carmen
author2_role author
dc.subject.none.fl_str_mv Stepped surfaces
Ag(11n)
Hydrogen
Energetics
topic Stepped surfaces
Ag(11n)
Hydrogen
Energetics
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We have investigated the adsorption and diffusion of hydrogen atoms at planar (1 0 0), (1 1 1), and stepped (1 1 n) silver surfaces by density functional theory. At low coverage, hydrogen atoms tend to adsorb on step sites rather than on the terrace. The adsorption energy for hydrogen on steps stays almost the same for all (1 1 n) surfaces, showing the local character of the orbitals on these sites. However, the situation is different on the terrace. The adsorption depends on both the position and the length of the terrace. The stability of hydrogen is higher on the middle of the terrace. In contrast to the planar (1 0 0) surface, the adsorption energy decreases when the coverage on the steps increases. Small activation barriers for the up- or downward diffusion show that hydrogen atoms can reach the steps easily at room temperature.
Fil: Juarez, Maria Fernanda. Universitat Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Santos, Elizabeth del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universitat Ulm; Alemania. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
description We have investigated the adsorption and diffusion of hydrogen atoms at planar (1 0 0), (1 1 1), and stepped (1 1 n) silver surfaces by density functional theory. At low coverage, hydrogen atoms tend to adsorb on step sites rather than on the terrace. The adsorption energy for hydrogen on steps stays almost the same for all (1 1 n) surfaces, showing the local character of the orbitals on these sites. However, the situation is different on the terrace. The adsorption depends on both the position and the length of the terrace. The stability of hydrogen is higher on the middle of the terrace. In contrast to the planar (1 0 0) surface, the adsorption energy decreases when the coverage on the steps increases. Small activation barriers for the up- or downward diffusion show that hydrogen atoms can reach the steps easily at room temperature.
publishDate 2016
dc.date.none.fl_str_mv 2016-05
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/11336/188668
Juarez, Maria Fernanda; Santos, Elizabeth del Carmen; Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption; American Chemical Society; Journal of Physical Chemistry C; 120; 4; 5-2016; 2109-2118
1932-7447
1932-7455
CONICET Digital
CONICET
url http://hdl.handle.net/11336/188668
identifier_str_mv Juarez, Maria Fernanda; Santos, Elizabeth del Carmen; Electronic Anisotropy at Vicinal Ag(1 1 n) Surfaces: Energetics of Hydrogen Adsorption; American Chemical Society; Journal of Physical Chemistry C; 120; 4; 5-2016; 2109-2118
1932-7447
1932-7455
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv https://ri.conicet.gov.ar/handle/11336/79460
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.5b08041
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.5b08041
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
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 12.982451

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