Photoinduced CO desorption dominates over oxidation on different O + CO covered Ru(0001) surfaces

This research was conducted in the scope of the Transnational Common Laboratory (LTC) “QuantumChemPhys – Theoretical Chemistry and Physics at the Quantum Scale”. Computational resources were provided by the DIPC computing center.

Detalles Bibliográficos
Autores: Tetenoire, Auguste, Juaristi Oliden, Joseba Iñaki, Alducin Ochoa, Maite
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2023
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/337909
Acceso en línea:http://hdl.handle.net/10261/337909
Access Level:acceso abierto
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spelling Photoinduced CO desorption dominates over oxidation on different O + CO covered Ru(0001) surfacesTetenoire, AugusteJuaristi Oliden, Joseba IñakiAlducin Ochoa, MaiteThis research was conducted in the scope of the Transnational Common Laboratory (LTC) “QuantumChemPhys – Theoretical Chemistry and Physics at the Quantum Scale”. Computational resources were provided by the DIPC computing center.The photoinduced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the nonequilibrated excited electrons and phonons. Different (O,CO) coverages are considered, the experimental room temperature coverage consisting in 0.5 ML-O + 0.25 ML-CO (low coverage), the saturation coverage achieved experimentally at low temperatures (0.5 ML-O + 0.375 ML-CO, intermediate coverage), and the equally mixed monolayer that is stable according to our calculations but not experimentally observed yet (0.5 ML-O + 0.5 ML-CO, high coverage). The results of our simulations for the three coverages are consistent with femtosecond laser experiments showing that the CO photodesorption largely dominates over CO photo-oxidation. These results cannot be explained in terms of the distinct activation energies calculated for the relaxed surfaces. Different (dynamical) factors such as the coupling to the laser-excited electrons and, more importantly, the interadsorbate energy exchange and the strong surface distortions induced in the more crowded surfaces are fundamental to understand the competition between these two processes under the extremely nonequilibrated conditions created by the laser.The authors acknowledge financial support by the Gobierno Vasco-UPV/EHU Project No. IT1569-22 and by the Spanish MCIN/AEI/10.13039/501100011033 (Grant No. PID2019-107396GB-I00).Peer reviewedAmerican Chemical SocietyEusko JaurlaritzaAgencia Estatal de Investigación (España)Ministerio de Ciencia, Innovación y Universidades (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202320232023info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/337909reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107396GB-I00https://doi.org/10.1021/acs.jpcc.3c01192Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3379092026-05-22T06:33:51Z
dc.title.none.fl_str_mv Photoinduced CO desorption dominates over oxidation on different O + CO covered Ru(0001) surfaces
title Photoinduced CO desorption dominates over oxidation on different O + CO covered Ru(0001) surfaces
spellingShingle Photoinduced CO desorption dominates over oxidation on different O + CO covered Ru(0001) surfaces
Tetenoire, Auguste
title_short Photoinduced CO desorption dominates over oxidation on different O + CO covered Ru(0001) surfaces
title_full Photoinduced CO desorption dominates over oxidation on different O + CO covered Ru(0001) surfaces
title_fullStr Photoinduced CO desorption dominates over oxidation on different O + CO covered Ru(0001) surfaces
title_full_unstemmed Photoinduced CO desorption dominates over oxidation on different O + CO covered Ru(0001) surfaces
title_sort Photoinduced CO desorption dominates over oxidation on different O + CO covered Ru(0001) surfaces
dc.creator.none.fl_str_mv Tetenoire, Auguste
Juaristi Oliden, Joseba Iñaki
Alducin Ochoa, Maite
author Tetenoire, Auguste
author_facet Tetenoire, Auguste
Juaristi Oliden, Joseba Iñaki
Alducin Ochoa, Maite
author_role author
author2 Juaristi Oliden, Joseba Iñaki
Alducin Ochoa, Maite
author2_role author
author
dc.contributor.none.fl_str_mv Eusko Jaurlaritza
Agencia Estatal de Investigación (España)
Ministerio de Ciencia, Innovación y Universidades (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description This research was conducted in the scope of the Transnational Common Laboratory (LTC) “QuantumChemPhys – Theoretical Chemistry and Physics at the Quantum Scale”. Computational resources were provided by the DIPC computing center.
publishDate 2023
dc.date.none.fl_str_mv 2023
2023
2023
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/337909
url http://hdl.handle.net/10261/337909
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/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107396GB-I00
https://doi.org/10.1021/acs.jpcc.3c01192
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 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: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
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