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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/6159
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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 Técnicas2025-09-29T09:33:46Zoai: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:34982025-09-29 09:33:46.53CONICET 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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1844613039662301184 |
score |
13.070432 |