Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2

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 H2 recombination mechanisms on H-covered W(100). The influence of the surface structure is analyzed by comparing with previous...

Descripción completa

Detalles Bibliográficos
Autores: Galparsoro, Oihana, Busnengo, Heriberto Fabio, Martinez, Alejandra E., Juaristi Oliden, Joseba Iñaki, Alducin Ochoa, Maite, Larregaray, Pascal
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2018
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/178048
Acceso en línea:http://hdl.handle.net/10261/178048
Access Level:acceso abierto
id ES_7203b8cb4e9173f2acd0df797473ff07
oai_identifier_str oai:digital.csic.es:10261/178048
network_acronym_str ES
network_name_str España
repository_id_str
spelling Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2Galparsoro, OihanaBusnengo, Heriberto FabioMartinez, Alejandra E.Juaristi Oliden, Joseba IñakiAlducin Ochoa, MaiteLarregaray, PascalAdiabatic and nonadiabatic quasi-classical molecular dynamics simulations are performed to investigate the role of electron-hole pair excitations in hot-atom and Eley-Rideal H2 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 H2 molecules are similar for both abstraction mechanisms.O. G., J. I. J., and M. A. acknowledge financial support by the Basque Departamento de Educación, Universidades e Investigación, the University of the Basque Country UPV/EHU (Grant No. IT-756-13) and the Spanish Ministerio de Economía y Competitividad (Grant No. FIS2016-76471-P). O. G., M. A., and P. L. acknowledge the IDEX Bordeaux (ANR-10-IDEX-03-02) and Euskampus for fundings.Peer reviewedRoyal Society of Chemistry (UK)Eusko JaurlaritzaUniversidad del País VascoAgence Nationale de la Recherche (France)Ministerio de Economía y Competitividad (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201920192018info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/178048reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-76471-Phttps://doi.org/10.1039/c8cp03690jSíinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1780482026-05-22T06:33:51Z
dc.title.none.fl_str_mv Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2
title Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2
spellingShingle Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2
Galparsoro, Oihana
title_short Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2
title_full Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2
title_fullStr Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2
title_full_unstemmed Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2
title_sort Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2
dc.creator.none.fl_str_mv Galparsoro, Oihana
Busnengo, Heriberto Fabio
Martinez, Alejandra E.
Juaristi Oliden, Joseba Iñaki
Alducin Ochoa, Maite
Larregaray, Pascal
author Galparsoro, Oihana
author_facet Galparsoro, Oihana
Busnengo, Heriberto Fabio
Martinez, Alejandra E.
Juaristi Oliden, Joseba Iñaki
Alducin Ochoa, Maite
Larregaray, Pascal
author_role author
author2 Busnengo, Heriberto Fabio
Martinez, Alejandra E.
Juaristi Oliden, Joseba Iñaki
Alducin Ochoa, Maite
Larregaray, Pascal
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Eusko Jaurlaritza
Universidad del País Vasco
Agence Nationale de la Recherche (France)
Ministerio de Economía y Competitividad (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
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 H2 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 H2 molecules are similar for both abstraction mechanisms.
publishDate 2018
dc.date.none.fl_str_mv 2018
2019
2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/178048
url http://hdl.handle.net/10261/178048
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-76471-P
https://doi.org/10.1039/c8cp03690j
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Royal Society of Chemistry (UK)
publisher.none.fl_str_mv Royal Society of Chemistry (UK)
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869410693834342400
score 15,812429

Similares en LA Referencia