Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2
- Autores
- Galparsoro, Oihana; Busnengo, Heriberto Fabio; Martinez, Alejandra Elisa; Juaristi, Joseba Iñaki; Alducin, Maite; Larregaray, Pascal
- Año de publicación
- 2018
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Adiabatic and nonadiabatic quasi-classical molecular dynamics simulations are performed to investigate the role of electron-hole pair excitations in hot-atom and Eley-Rideal H 2 recombination mechanisms on H-covered W(100). The influence of the surface structure is analyzed by comparing with previous results for W(110). In the two surfaces, hot-atom abstraction cross sections are drastically reduced due to the efficient energy exchange with electronic excitations at low incident energies and low coverage, while the effect on Eley-Rideal reactivity is negligible. As the coverage increases, the projectile energy is more efficiently dissipated into the other adsorbates. Consequently, the effect of electronic excitations is reduced. As a result, the reactivity and final energy distributions of the formed H 2 molecules are similar for both abstraction mechanisms.
Fil: Galparsoro, Oihana. Centre National de la Recherche Scientifique; Francia. Universite de Bordeaux; Francia
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Martinez, Alejandra Elisa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Juaristi, Joseba Iñaki. Donostia International Physics Center; España. Universidad del País Vasco; España. Consejo Superior de Investigaciones Científicas; España
Fil: Alducin, Maite. Donostia International Physics Center; España. Universidad del País Vasco; España. Consejo Superior de Investigaciones Científicas; España
Fil: Larregaray, Pascal. Centre National de la Recherche Scientifique; Francia. Universite de Bordeaux; Francia - Materia
-
Hidrógeno
Tungsteno
Eley-Rideal - 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:11336/88368
Ver los metadatos del registro completo
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oai:ri.conicet.gov.ar:11336/88368 |
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spelling |
Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2Galparsoro, OihanaBusnengo, Heriberto FabioMartinez, Alejandra ElisaJuaristi, Joseba IñakiAlducin, MaiteLarregaray, PascalHidrógenoTungstenoEley-Ridealhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Adiabatic and nonadiabatic quasi-classical molecular dynamics simulations are performed to investigate the role of electron-hole pair excitations in hot-atom and Eley-Rideal H 2 recombination mechanisms on H-covered W(100). The influence of the surface structure is analyzed by comparing with previous results for W(110). In the two surfaces, hot-atom abstraction cross sections are drastically reduced due to the efficient energy exchange with electronic excitations at low incident energies and low coverage, while the effect on Eley-Rideal reactivity is negligible. As the coverage increases, the projectile energy is more efficiently dissipated into the other adsorbates. Consequently, the effect of electronic excitations is reduced. As a result, the reactivity and final energy distributions of the formed H 2 molecules are similar for both abstraction mechanisms.Fil: Galparsoro, Oihana. Centre National de la Recherche Scientifique; Francia. Universite de Bordeaux; FranciaFil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Martinez, Alejandra Elisa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Juaristi, Joseba Iñaki. Donostia International Physics Center; España. Universidad del País Vasco; España. Consejo Superior de Investigaciones Científicas; EspañaFil: Alducin, Maite. Donostia International Physics Center; España. Universidad del País Vasco; España. Consejo Superior de Investigaciones Científicas; EspañaFil: Larregaray, Pascal. Centre National de la Recherche Scientifique; Francia. Universite de Bordeaux; FranciaRoyal Society of Chemistry2018-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/88368Galparsoro, Oihana; Busnengo, Heriberto Fabio; Martinez, Alejandra Elisa; Juaristi, Joseba Iñaki; Alducin, Maite; et al.; Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 20; 33; 7-2018; 21334-213441463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/C8CP03690Jinfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03690jinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:44:40Zoai:ri.conicet.gov.ar:11336/88368instacron: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 10:44:40.804CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2 |
title |
Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2 |
spellingShingle |
Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2 Galparsoro, Oihana Hidrógeno Tungsteno Eley-Rideal |
title_short |
Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2 |
title_full |
Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2 |
title_fullStr |
Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2 |
title_full_unstemmed |
Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2 |
title_sort |
Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2 |
dc.creator.none.fl_str_mv |
Galparsoro, Oihana Busnengo, Heriberto Fabio Martinez, Alejandra Elisa Juaristi, Joseba Iñaki Alducin, Maite Larregaray, Pascal |
author |
Galparsoro, Oihana |
author_facet |
Galparsoro, Oihana Busnengo, Heriberto Fabio Martinez, Alejandra Elisa Juaristi, Joseba Iñaki Alducin, Maite Larregaray, Pascal |
author_role |
author |
author2 |
Busnengo, Heriberto Fabio Martinez, Alejandra Elisa Juaristi, Joseba Iñaki Alducin, Maite Larregaray, Pascal |
author2_role |
author author author author author |
dc.subject.none.fl_str_mv |
Hidrógeno Tungsteno Eley-Rideal |
topic |
Hidrógeno Tungsteno Eley-Rideal |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
Adiabatic and nonadiabatic quasi-classical molecular dynamics simulations are performed to investigate the role of electron-hole pair excitations in hot-atom and Eley-Rideal H 2 recombination mechanisms on H-covered W(100). The influence of the surface structure is analyzed by comparing with previous results for W(110). In the two surfaces, hot-atom abstraction cross sections are drastically reduced due to the efficient energy exchange with electronic excitations at low incident energies and low coverage, while the effect on Eley-Rideal reactivity is negligible. As the coverage increases, the projectile energy is more efficiently dissipated into the other adsorbates. Consequently, the effect of electronic excitations is reduced. As a result, the reactivity and final energy distributions of the formed H 2 molecules are similar for both abstraction mechanisms. Fil: Galparsoro, Oihana. Centre National de la Recherche Scientifique; Francia. Universite de Bordeaux; Francia Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina Fil: Martinez, Alejandra Elisa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina Fil: Juaristi, Joseba Iñaki. Donostia International Physics Center; España. Universidad del País Vasco; España. Consejo Superior de Investigaciones Científicas; España Fil: Alducin, Maite. Donostia International Physics Center; España. Universidad del País Vasco; España. Consejo Superior de Investigaciones Científicas; España Fil: Larregaray, Pascal. Centre National de la Recherche Scientifique; Francia. Universite de Bordeaux; Francia |
description |
Adiabatic and nonadiabatic quasi-classical molecular dynamics simulations are performed to investigate the role of electron-hole pair excitations in hot-atom and Eley-Rideal H 2 recombination mechanisms on H-covered W(100). The influence of the surface structure is analyzed by comparing with previous results for W(110). In the two surfaces, hot-atom abstraction cross sections are drastically reduced due to the efficient energy exchange with electronic excitations at low incident energies and low coverage, while the effect on Eley-Rideal reactivity is negligible. As the coverage increases, the projectile energy is more efficiently dissipated into the other adsorbates. Consequently, the effect of electronic excitations is reduced. As a result, the reactivity and final energy distributions of the formed H 2 molecules are similar for both abstraction mechanisms. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-07 |
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/11336/88368 Galparsoro, Oihana; Busnengo, Heriberto Fabio; Martinez, Alejandra Elisa; Juaristi, Joseba Iñaki; Alducin, Maite; et al.; Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 20; 33; 7-2018; 21334-21344 1463-9076 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/88368 |
identifier_str_mv |
Galparsoro, Oihana; Busnengo, Heriberto Fabio; Martinez, Alejandra Elisa; Juaristi, Joseba Iñaki; Alducin, Maite; et al.; Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H 2; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 20; 33; 7-2018; 21334-21344 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/C8CP03690J info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03690j |
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 |
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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1844614485058256896 |
score |
13.070432 |