Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction Dynamics

Autores
Pétuya, R.; Larrégaray, P.; Crespos, C.; Aurel, P.; Busnengo, Heriberto Fabio; Martinez, Alejandra Elisa
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Normal incidence scattering of hydrogen atoms off a H-covered tungsten W(110) surface is simulated via quasiclassical trajectories. A density functional theory (DFT) based multiadsorbate potential is developed to model a wide range of surface coverages, θ = 0.25–1 monolayer (ML), reproducing the surface arrangements observed at low temperature. The competition between hot-atom (HA) and Eley–Rideal (ER) abstraction mechanisms is studied for collision energies of the projectile atom in the range Ep = 0.1–5.0 eV (Ep = 0.1–2.0 eV) for θ = 0.25 ML (θ = 0.5, 0.75, and 1 ML) coverage. Cross sections, final energies of the recombination products, and reaction times are analyzed. At low coverage and low collision energy, HA dominates the abstraction, whereas HA and ER cross-sections become similar when collision energy increases. The vibrational distribution of recombined H2 molecules at finite coverage is found to be in better agreement with experiments than the one computed within the single adsorbate limit. At high surface coverage, ER dominates abstraction but the dynamical observables highlight the similarity between both reaction mechanisms, thus suggesting that abstraction may be considered as a unique process.
Fil: Pétuya, R.. Institut des Sciences Moléculaires; Francia
Fil: Larrégaray, P.. Institut des Sciences Moléculaires; Francia
Fil: Crespos, C.. Institut des Sciences Moléculaires; Francia
Fil: Aurel, P.. Institut des Sciences Moléculaires; Francia
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Martinez, Alejandra Elisa. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina
Materia
Atoms
Surfaces
Recombination
Dinamics
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:11336/6159
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/6159
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction DynamicsPétuya, R.Larrégaray, P.Crespos, C.Aurel, P.Busnengo, Heriberto FabioMartinez, Alejandra ElisaAtomsSurfacesRecombinationDinamicshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Normal incidence scattering of hydrogen atoms off a H-covered tungsten W(110) surface is simulated via quasiclassical trajectories. A density functional theory (DFT) based multiadsorbate potential is developed to model a wide range of surface coverages, θ = 0.25–1 monolayer (ML), reproducing the surface arrangements observed at low temperature. The competition between hot-atom (HA) and Eley–Rideal (ER) abstraction mechanisms is studied for collision energies of the projectile atom in the range Ep = 0.1–5.0 eV (Ep = 0.1–2.0 eV) for θ = 0.25 ML (θ = 0.5, 0.75, and 1 ML) coverage. Cross sections, final energies of the recombination products, and reaction times are analyzed. At low coverage and low collision energy, HA dominates the abstraction, whereas HA and ER cross-sections become similar when collision energy increases. The vibrational distribution of recombined H2 molecules at finite coverage is found to be in better agreement with experiments than the one computed within the single adsorbate limit. At high surface coverage, ER dominates abstraction but the dynamical observables highlight the similarity between both reaction mechanisms, thus suggesting that abstraction may be considered as a unique process.Fil: Pétuya, R.. Institut des Sciences Moléculaires; FranciaFil: Larrégaray, P.. Institut des Sciences Moléculaires; FranciaFil: Crespos, C.. Institut des Sciences Moléculaires; FranciaFil: Aurel, P.. Institut des Sciences Moléculaires; FranciaFil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaFil: Martinez, Alejandra Elisa. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; ArgentinaAmerican Chemical Society2015-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6159Pétuya, R.; Larrégaray, P.; Crespos, C.; Aurel, P.; Busnengo, Heriberto Fabio; et al.; Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction Dynamics; American Chemical Society; Journal Of Physical Chemistry C; 119; 6; 1-2015; 3171-31791932-7447enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp511847winfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1021/jp511847winfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:21:55Zoai:ri.conicet.gov.ar:11336/6159instacron: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 14:21:55.739CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction Dynamics
title Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction Dynamics
spellingShingle Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction Dynamics
Pétuya, R.
Atoms
Surfaces
Recombination
Dinamics
title_short Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction Dynamics
title_full Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction Dynamics
title_fullStr Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction Dynamics
title_full_unstemmed Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction Dynamics
title_sort Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction Dynamics
dc.creator.none.fl_str_mv Pétuya, R.
Larrégaray, P.
Crespos, C.
Aurel, P.
Busnengo, Heriberto Fabio
Martinez, Alejandra Elisa
author Pétuya, R.
author_facet Pétuya, R.
Larrégaray, P.
Crespos, C.
Aurel, P.
Busnengo, Heriberto Fabio
Martinez, Alejandra Elisa
author_role author
author2 Larrégaray, P.
Crespos, C.
Aurel, P.
Busnengo, Heriberto Fabio
Martinez, Alejandra Elisa
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Atoms
Surfaces
Recombination
Dinamics
topic Atoms
Surfaces
Recombination
Dinamics
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Normal incidence scattering of hydrogen atoms off a H-covered tungsten W(110) surface is simulated via quasiclassical trajectories. A density functional theory (DFT) based multiadsorbate potential is developed to model a wide range of surface coverages, θ = 0.25–1 monolayer (ML), reproducing the surface arrangements observed at low temperature. The competition between hot-atom (HA) and Eley–Rideal (ER) abstraction mechanisms is studied for collision energies of the projectile atom in the range Ep = 0.1–5.0 eV (Ep = 0.1–2.0 eV) for θ = 0.25 ML (θ = 0.5, 0.75, and 1 ML) coverage. Cross sections, final energies of the recombination products, and reaction times are analyzed. At low coverage and low collision energy, HA dominates the abstraction, whereas HA and ER cross-sections become similar when collision energy increases. The vibrational distribution of recombined H2 molecules at finite coverage is found to be in better agreement with experiments than the one computed within the single adsorbate limit. At high surface coverage, ER dominates abstraction but the dynamical observables highlight the similarity between both reaction mechanisms, thus suggesting that abstraction may be considered as a unique process.
Fil: Pétuya, R.. Institut des Sciences Moléculaires; Francia
Fil: Larrégaray, P.. Institut des Sciences Moléculaires; Francia
Fil: Crespos, C.. Institut des Sciences Moléculaires; Francia
Fil: Aurel, P.. Institut des Sciences Moléculaires; Francia
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Martinez, Alejandra Elisa. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina
description Normal incidence scattering of hydrogen atoms off a H-covered tungsten W(110) surface is simulated via quasiclassical trajectories. A density functional theory (DFT) based multiadsorbate potential is developed to model a wide range of surface coverages, θ = 0.25–1 monolayer (ML), reproducing the surface arrangements observed at low temperature. The competition between hot-atom (HA) and Eley–Rideal (ER) abstraction mechanisms is studied for collision energies of the projectile atom in the range Ep = 0.1–5.0 eV (Ep = 0.1–2.0 eV) for θ = 0.25 ML (θ = 0.5, 0.75, and 1 ML) coverage. Cross sections, final energies of the recombination products, and reaction times are analyzed. At low coverage and low collision energy, HA dominates the abstraction, whereas HA and ER cross-sections become similar when collision energy increases. The vibrational distribution of recombined H2 molecules at finite coverage is found to be in better agreement with experiments than the one computed within the single adsorbate limit. At high surface coverage, ER dominates abstraction but the dynamical observables highlight the similarity between both reaction mechanisms, thus suggesting that abstraction may be considered as a unique process.
publishDate 2015
dc.date.none.fl_str_mv 2015-01
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/11336/6159
Pétuya, R.; Larrégaray, P.; Crespos, C.; Aurel, P.; Busnengo, Heriberto Fabio; et al.; Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction Dynamics; American Chemical Society; Journal Of Physical Chemistry C; 119; 6; 1-2015; 3171-3179
1932-7447
url http://hdl.handle.net/11336/6159
identifier_str_mv Pétuya, R.; Larrégaray, P.; Crespos, C.; Aurel, P.; Busnengo, Heriberto Fabio; et al.; Scattering of Atomic Hydrogen Off a H-Covered W(110) Surface: Hot-Atom versus Eley-Rideal Abstraction Dynamics; American Chemical Society; Journal Of Physical Chemistry C; 119; 6; 1-2015; 3171-3179
1932-7447
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp511847w
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp511847w
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 13.22299

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