Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surface

Autores
Quaino, Paola Monica; Nazmutdinov, Renat; Peiretti, Leonardo Federico; Santos, Elizabeth del Carmen
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The hydrogen absorption into overlayers of Pd deposited on Au(111) has been investigated by density functional theory (DFT). Hydrogen concentrations, absorption environments, and geometrical and electronic effects have been analyzed, seeking for a better understanding of the general principles governing the process and the effect of foreign supports. The results show that the absorption is more favored than in pure Pd leading to lower absorption energies and less repulsive interactions due to the surface expansion induced by the gold larger lattice constant. Our findings also suggest that the hydrogen absorption process is more favorable for a less number of Pd overlayers. This situation changes gradually until the substrate influence is no longer detected and the pure palladium nature appears. An entangled combination of repulsive forces, strain effect, structural ordering and chemical affinity has been found. The kinetics of hydrogen absorption has been studied as well. Two cases were explored: (1) the absorption of an adsorbed hydrogen atom and (2) the bond-breaking and penetration of a H2 molecule.
Fil: Quaino, Paola Monica. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina
Fil: Nazmutdinov, Renat. Kazan National Research Technological University; Rusia
Fil: Peiretti, Leonardo Federico. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina
Fil: Santos, Elizabeth del Carmen. Ulm University; Alemania. 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
Hydrogen Absorption
Paladium Overlayers
Gold Surface
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:11336/56176
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surfaceQuaino, Paola MonicaNazmutdinov, RenatPeiretti, Leonardo FedericoSantos, Elizabeth del CarmenHydrogen AbsorptionPaladium OverlayersGold SurfaceDfthttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The hydrogen absorption into overlayers of Pd deposited on Au(111) has been investigated by density functional theory (DFT). Hydrogen concentrations, absorption environments, and geometrical and electronic effects have been analyzed, seeking for a better understanding of the general principles governing the process and the effect of foreign supports. The results show that the absorption is more favored than in pure Pd leading to lower absorption energies and less repulsive interactions due to the surface expansion induced by the gold larger lattice constant. Our findings also suggest that the hydrogen absorption process is more favorable for a less number of Pd overlayers. This situation changes gradually until the substrate influence is no longer detected and the pure palladium nature appears. An entangled combination of repulsive forces, strain effect, structural ordering and chemical affinity has been found. The kinetics of hydrogen absorption has been studied as well. Two cases were explored: (1) the absorption of an adsorbed hydrogen atom and (2) the bond-breaking and penetration of a H2 molecule.Fil: Quaino, Paola Monica. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; ArgentinaFil: Nazmutdinov, Renat. Kazan National Research Technological University; RusiaFil: Peiretti, Leonardo Federico. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; ArgentinaFil: Santos, Elizabeth del Carmen. Ulm University; Alemania. 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; ArgentinaRoyal Society of Chemistry2016-01info: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/11336/56176Quaino, Paola Monica; Nazmutdinov, Renat; Peiretti, Leonardo Federico; Santos, Elizabeth del Carmen; Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surface; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 5; 1-2016; 3659-36681463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/C5CP06443Kinfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C5CP06443Kinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:14:12Zoai:ri.conicet.gov.ar:11336/56176instacron: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:34982025-09-10 13:14:12.478CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surface
title Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surface
spellingShingle Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surface
Quaino, Paola Monica
Hydrogen Absorption
Paladium Overlayers
Gold Surface
Dft
title_short Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surface
title_full Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surface
title_fullStr Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surface
title_full_unstemmed Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surface
title_sort Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surface
dc.creator.none.fl_str_mv Quaino, Paola Monica
Nazmutdinov, Renat
Peiretti, Leonardo Federico
Santos, Elizabeth del Carmen
author Quaino, Paola Monica
author_facet Quaino, Paola Monica
Nazmutdinov, Renat
Peiretti, Leonardo Federico
Santos, Elizabeth del Carmen
author_role author
author2 Nazmutdinov, Renat
Peiretti, Leonardo Federico
Santos, Elizabeth del Carmen
author2_role author
author
author
dc.subject.none.fl_str_mv Hydrogen Absorption
Paladium Overlayers
Gold Surface
Dft
topic Hydrogen Absorption
Paladium Overlayers
Gold Surface
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 hydrogen absorption into overlayers of Pd deposited on Au(111) has been investigated by density functional theory (DFT). Hydrogen concentrations, absorption environments, and geometrical and electronic effects have been analyzed, seeking for a better understanding of the general principles governing the process and the effect of foreign supports. The results show that the absorption is more favored than in pure Pd leading to lower absorption energies and less repulsive interactions due to the surface expansion induced by the gold larger lattice constant. Our findings also suggest that the hydrogen absorption process is more favorable for a less number of Pd overlayers. This situation changes gradually until the substrate influence is no longer detected and the pure palladium nature appears. An entangled combination of repulsive forces, strain effect, structural ordering and chemical affinity has been found. The kinetics of hydrogen absorption has been studied as well. Two cases were explored: (1) the absorption of an adsorbed hydrogen atom and (2) the bond-breaking and penetration of a H2 molecule.
Fil: Quaino, Paola Monica. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina
Fil: Nazmutdinov, Renat. Kazan National Research Technological University; Rusia
Fil: Peiretti, Leonardo Federico. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina
Fil: Santos, Elizabeth del Carmen. Ulm University; Alemania. 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 The hydrogen absorption into overlayers of Pd deposited on Au(111) has been investigated by density functional theory (DFT). Hydrogen concentrations, absorption environments, and geometrical and electronic effects have been analyzed, seeking for a better understanding of the general principles governing the process and the effect of foreign supports. The results show that the absorption is more favored than in pure Pd leading to lower absorption energies and less repulsive interactions due to the surface expansion induced by the gold larger lattice constant. Our findings also suggest that the hydrogen absorption process is more favorable for a less number of Pd overlayers. This situation changes gradually until the substrate influence is no longer detected and the pure palladium nature appears. An entangled combination of repulsive forces, strain effect, structural ordering and chemical affinity has been found. The kinetics of hydrogen absorption has been studied as well. Two cases were explored: (1) the absorption of an adsorbed hydrogen atom and (2) the bond-breaking and penetration of a H2 molecule.
publishDate 2016
dc.date.none.fl_str_mv 2016-01
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/11336/56176
Quaino, Paola Monica; Nazmutdinov, Renat; Peiretti, Leonardo Federico; Santos, Elizabeth del Carmen; Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surface; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 5; 1-2016; 3659-3668
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/56176
identifier_str_mv Quaino, Paola Monica; Nazmutdinov, Renat; Peiretti, Leonardo Federico; Santos, Elizabeth del Carmen; Unravelling the hydrogen absorption process in Pd overlayers on a Au(111) surface; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 5; 1-2016; 3659-3668
1463-9076
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/C5CP06443K
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C5CP06443K
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
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 12.993085

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