DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces

Autores
Gómez, Elizabeth del Valle; Amaya Roncancio, Sebastian; Avalle, Lucia Bernardita; Linares, Daniel Humberto; Gimenez, Maria Cecilia
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
An extensive study of adsorption and diffusion of hydrogen atoms on (100) surfaces of fcc Au, Cu, Ag and Pt was performed by means of DFT calculations. Bulk properties of those metals were calculated and compared with previous results. The adsorption distances and energies of the hydrogen atom on top, hollow and bridge sites of the (100) surfaces were calculated in order to elucidate preferential adsorption sites of hydrogen on each metal. All these calculations were done in conjunction with a study of charge distribution. Finally, diffusion of the H atom from the most stable adsorption site to the nearest neighbouring site was studied in order to obtain diffusion barrier and diffusion velocity values. The highest diffusion velocity was found to be v=6.44×1011 s−1 for the case of Ag, whereas the lowest was v=1.13×107 s−1 for Au.
Fil: Gómez, Elizabeth del Valle. 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Avalle, Lucia Bernardita. 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
Fil: Linares, Daniel Humberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Gimenez, Maria Cecilia. 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
Materia
ADSORPTION
DFT
DIFFUSION
SURFACES
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/41408
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/41408
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT study of adsorption and diffusion of atomic hydrogen on metal surfacesGómez, Elizabeth del ValleAmaya Roncancio, SebastianAvalle, Lucia BernarditaLinares, Daniel HumbertoGimenez, Maria CeciliaADSORPTIONDFTDIFFUSIONSURFACEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1An extensive study of adsorption and diffusion of hydrogen atoms on (100) surfaces of fcc Au, Cu, Ag and Pt was performed by means of DFT calculations. Bulk properties of those metals were calculated and compared with previous results. The adsorption distances and energies of the hydrogen atom on top, hollow and bridge sites of the (100) surfaces were calculated in order to elucidate preferential adsorption sites of hydrogen on each metal. All these calculations were done in conjunction with a study of charge distribution. Finally, diffusion of the H atom from the most stable adsorption site to the nearest neighbouring site was studied in order to obtain diffusion barrier and diffusion velocity values. The highest diffusion velocity was found to be v=6.44×1011 s−1 for the case of Ag, whereas the lowest was v=1.13×107 s−1 for Au.Fil: Gómez, Elizabeth del Valle. 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaFil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Avalle, Lucia Bernardita. 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; ArgentinaFil: Linares, Daniel Humberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Gimenez, Maria Cecilia. 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; ArgentinaElsevier Science2017-10info: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/11336/41408Gómez, Elizabeth del Valle; Amaya Roncancio, Sebastian; Avalle, Lucia Bernardita; Linares, Daniel Humberto; Gimenez, Maria Cecilia; DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces; Elsevier Science; Applied Surface Science; 420; 10-2017; 1-80169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169433217313351info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2017.05.032info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:01:35Zoai:ri.conicet.gov.ar:11336/41408instacron: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 10:01:35.519CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
title DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
spellingShingle DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
Gómez, Elizabeth del Valle
ADSORPTION
DFT
DIFFUSION
SURFACES
title_short DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
title_full DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
title_fullStr DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
title_full_unstemmed DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
title_sort DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
dc.creator.none.fl_str_mv Gómez, Elizabeth del Valle
Amaya Roncancio, Sebastian
Avalle, Lucia Bernardita
Linares, Daniel Humberto
Gimenez, Maria Cecilia
author Gómez, Elizabeth del Valle
author_facet Gómez, Elizabeth del Valle
Amaya Roncancio, Sebastian
Avalle, Lucia Bernardita
Linares, Daniel Humberto
Gimenez, Maria Cecilia
author_role author
author2 Amaya Roncancio, Sebastian
Avalle, Lucia Bernardita
Linares, Daniel Humberto
Gimenez, Maria Cecilia
author2_role author
author
author
author
dc.subject.none.fl_str_mv ADSORPTION
DFT
DIFFUSION
SURFACES
topic ADSORPTION
DFT
DIFFUSION
SURFACES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv An extensive study of adsorption and diffusion of hydrogen atoms on (100) surfaces of fcc Au, Cu, Ag and Pt was performed by means of DFT calculations. Bulk properties of those metals were calculated and compared with previous results. The adsorption distances and energies of the hydrogen atom on top, hollow and bridge sites of the (100) surfaces were calculated in order to elucidate preferential adsorption sites of hydrogen on each metal. All these calculations were done in conjunction with a study of charge distribution. Finally, diffusion of the H atom from the most stable adsorption site to the nearest neighbouring site was studied in order to obtain diffusion barrier and diffusion velocity values. The highest diffusion velocity was found to be v=6.44×1011 s−1 for the case of Ag, whereas the lowest was v=1.13×107 s−1 for Au.
Fil: Gómez, Elizabeth del Valle. 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Avalle, Lucia Bernardita. 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
Fil: Linares, Daniel Humberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Gimenez, Maria Cecilia. 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
description An extensive study of adsorption and diffusion of hydrogen atoms on (100) surfaces of fcc Au, Cu, Ag and Pt was performed by means of DFT calculations. Bulk properties of those metals were calculated and compared with previous results. The adsorption distances and energies of the hydrogen atom on top, hollow and bridge sites of the (100) surfaces were calculated in order to elucidate preferential adsorption sites of hydrogen on each metal. All these calculations were done in conjunction with a study of charge distribution. Finally, diffusion of the H atom from the most stable adsorption site to the nearest neighbouring site was studied in order to obtain diffusion barrier and diffusion velocity values. The highest diffusion velocity was found to be v=6.44×1011 s−1 for the case of Ag, whereas the lowest was v=1.13×107 s−1 for Au.
publishDate 2017
dc.date.none.fl_str_mv 2017-10
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/11336/41408
Gómez, Elizabeth del Valle; Amaya Roncancio, Sebastian; Avalle, Lucia Bernardita; Linares, Daniel Humberto; Gimenez, Maria Cecilia; DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces; Elsevier Science; Applied Surface Science; 420; 10-2017; 1-8
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/41408
identifier_str_mv Gómez, Elizabeth del Valle; Amaya Roncancio, Sebastian; Avalle, Lucia Bernardita; Linares, Daniel Humberto; Gimenez, Maria Cecilia; DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces; Elsevier Science; Applied Surface Science; 420; 10-2017; 1-8
0169-4332
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/pii/S0169433217313351
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2017.05.032
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/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 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
_version_ 1842269705897771008
score 13.13397

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