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
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/88368
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/88368
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
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 Técnicas2025-10-15T15:43:04Zoai: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:34982025-10-15 15:43:04.553CONICET 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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score 13.22299

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