Multicoverage study of femtosecond laser-induced desorption of CO from Pd(111)

We study the strong coverage dependence of the femtosecond laser-induced desorption of CO from Pd(111) using molecular dynamics simulations that consistently include the effect of the laser-induced hot electrons on both the adsorbates and surface atoms. Adiabatic forces are obtained from a multicove...

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Autores: Muzas, Alberto S., Serrano Jiménez, Alfredo, Zhang, Yaolong, Jiang, Bin, Juaristi Oliden, Joseba Iñaki, Alducin Ochoa, Maite
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2024
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/356174
Acceso en línea:http://hdl.handle.net/10261/356174
Access Level:acceso abierto
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spelling Multicoverage study of femtosecond laser-induced desorption of CO from Pd(111)Muzas, Alberto S.Serrano Jiménez, AlfredoZhang, YaolongJiang, BinJuaristi Oliden, Joseba IñakiAlducin Ochoa, MaiteWe study the strong coverage dependence of the femtosecond laser-induced desorption of CO from Pd(111) using molecular dynamics simulations that consistently include the effect of the laser-induced hot electrons on both the adsorbates and surface atoms. Adiabatic forces are obtained from a multicoverage neural network potential energy surface that we construct using data from density functional theory calculations for 0.33 and 0.75 monolayer (ML). Our molecular dynamics simulations performed for these two trained coverages and an additional intermediate coverage of 0.60 ML reproduce well the peculiarities of the experimental findings. The performed simulations also permit us to disentangle the relative role played by the excited electrons and phonons on the desorption process and discover interesting properties of the reaction dynamics as the relevance that the precursor physisorption well acquires during the dynamics as coverage increases.The authors acknowledge financial support by the Gobierno Vasco–UPV/EHU (Project IT1569-22), the Spanish MCIN/AEI/10.13039/501100011033 (Grants PID2019-107396GB-I00 and PID2022-140163NB-I00 together with FEDER “Una Manera de Hacer Europa”), and the Education Department of the Basque Government (IKUR Strategic Plan).Peer reviewedAmerican Chemical SocietyEusko JaurlaritzaUniversidad del País VascoMinisterio de Ciencia, Innovación y Universidades (España)Agencia Estatal de Investigación (España)Ministerio de Ciencia e Innovación (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202420242024info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/356174reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107396GB-I00info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-140163NB-I00Muzas, A. S.; Serrano Jiménez, Alfredo; Zhang, Yaolong; Jiang, Bin; Juaristi Oliden, Joseba Iñaki; Alducin Ochoa, Maite; 2024; Supporting Information: Multicoverage Study of Femtosecond Laser Induced Desorption of CO from Pd(111) [Dataset]; American Chemical Society; https://doi.org/10.1021/acs.jpclett.4c00026https://doi.org/10.1021/acs.jpclett.4c00026Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3561742026-05-22T06:33:51Z
dc.title.none.fl_str_mv Multicoverage study of femtosecond laser-induced desorption of CO from Pd(111)
title Multicoverage study of femtosecond laser-induced desorption of CO from Pd(111)
spellingShingle Multicoverage study of femtosecond laser-induced desorption of CO from Pd(111)
Muzas, Alberto S.
title_short Multicoverage study of femtosecond laser-induced desorption of CO from Pd(111)
title_full Multicoverage study of femtosecond laser-induced desorption of CO from Pd(111)
title_fullStr Multicoverage study of femtosecond laser-induced desorption of CO from Pd(111)
title_full_unstemmed Multicoverage study of femtosecond laser-induced desorption of CO from Pd(111)
title_sort Multicoverage study of femtosecond laser-induced desorption of CO from Pd(111)
dc.creator.none.fl_str_mv Muzas, Alberto S.
Serrano Jiménez, Alfredo
Zhang, Yaolong
Jiang, Bin
Juaristi Oliden, Joseba Iñaki
Alducin Ochoa, Maite
author Muzas, Alberto S.
author_facet Muzas, Alberto S.
Serrano Jiménez, Alfredo
Zhang, Yaolong
Jiang, Bin
Juaristi Oliden, Joseba Iñaki
Alducin Ochoa, Maite
author_role author
author2 Serrano Jiménez, Alfredo
Zhang, Yaolong
Jiang, Bin
Juaristi Oliden, Joseba Iñaki
Alducin Ochoa, Maite
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Eusko Jaurlaritza
Universidad del País Vasco
Ministerio de Ciencia, Innovación y Universidades (España)
Agencia Estatal de Investigación (España)
Ministerio de Ciencia e Innovación (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description We study the strong coverage dependence of the femtosecond laser-induced desorption of CO from Pd(111) using molecular dynamics simulations that consistently include the effect of the laser-induced hot electrons on both the adsorbates and surface atoms. Adiabatic forces are obtained from a multicoverage neural network potential energy surface that we construct using data from density functional theory calculations for 0.33 and 0.75 monolayer (ML). Our molecular dynamics simulations performed for these two trained coverages and an additional intermediate coverage of 0.60 ML reproduce well the peculiarities of the experimental findings. The performed simulations also permit us to disentangle the relative role played by the excited electrons and phonons on the desorption process and discover interesting properties of the reaction dynamics as the relevance that the precursor physisorption well acquires during the dynamics as coverage increases.
publishDate 2024
dc.date.none.fl_str_mv 2024
2024
2024
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/10261/356174
url http://hdl.handle.net/10261/356174
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107396GB-I00
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-140163NB-I00
Muzas, A. S.; Serrano Jiménez, Alfredo; Zhang, Yaolong; Jiang, Bin; Juaristi Oliden, Joseba Iñaki; Alducin Ochoa, Maite; 2024; Supporting Information: Multicoverage Study of Femtosecond Laser Induced Desorption of CO from Pd(111) [Dataset]; American Chemical Society; https://doi.org/10.1021/acs.jpclett.4c00026
https://doi.org/10.1021/acs.jpclett.4c00026
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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