Dynamics of the photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coverages

244 p.

Detalles Bibliográficos
Autor: Tetenoire, Auguste Louis
Tipo de recurso: tesis doctoral
Fecha de publicación:2023
País:España
Institución:Universidad del País Vasco
Repositorio:Addi. Archivo Digital para la Docencia y la Investigación
OAI Identifier:oai:addi.ehu.eus:10810/60805
Acceso en línea:http://hdl.handle.net/10810/60805
Access Level:acceso abierto
Palabra clave:catalysis
interfacial chemistry
photochemistry
catálisis
química interfacial
fotoquímica
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spelling Dynamics of the photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coveragesTetenoire, Auguste Louiscatalysisinterfacial chemistryphotochemistrycatálisisquímica interfacialfotoquímica244 p.Carbon monoxide (CO) is a neurotoxic gas emitted for instance in combustion reaction. Therefore it hasbeen sought for air treatment solution, where CO oxidation is a straight forward choice. In ultra highvacuum conditions the ruthenium has been found to be very inactive for CO oxidation. Experimentally ithas been shown the opening of a new reaction path for CO oxidation on ruthenium surfaces by means offem to second laser irradiation. Accurate simulations of the photo-reaction dynamics are required to give aproper characterization of this kind of experiments. This thesis is dedicated to the study of the photo induced desorption and oxidation of CO molecules, coadsorbed with oxygen (O) adatoms on Ru(0001)with different surface coverages. We began with the characterization of three (O, CO) mixed surface coverages on Ru(0001). We first found the adsorption configuration of minimum energy for each surface coverage, then we computed the desorption potential of a CO molecule, and found the minimum energy path to CO oxidation on all three surface coverages. Then we ran ab-initio molecular dynamics with electronic friction simulations, and we have been able to show the complexity of the reaction path to oxidize the CO molecule, and explain its low probability of occurrence. Next, we showed the importance of surface deformations on the desorption and oxidation probabilities of CO, and on the adsorbat emotion. Then, we have shown in detail and characterized the different mechanisms of CO oxidation.Finally we created a potential energy surface based on neural networks and showed that it is a very promising tool to solve the problem of the computational cost of ab-initio molecular dynamics simulations.Juaristi Oliden, Joseba IñakiAlducín Ochoa, Maite2023202320232023info:eu-repo/semantics/doctoralThesisapplication/pdfhttp://hdl.handle.net/10810/60805reponame:Addi. Archivo Digital para la Docencia y la Investigacióninstname:Universidad del País VascoInglésinfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nd/3.0/es/Atribución-SinDerivadas 3.0 España(cc)2023 AUGUSTE LOUIS TETENOIRE (cc by-nd 4.0)oai:addi.ehu.eus:10810/608052026-06-18T09:23:17Z
dc.title.none.fl_str_mv Dynamics of the photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coverages
title Dynamics of the photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coverages
spellingShingle Dynamics of the photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coverages
Tetenoire, Auguste Louis
catalysis
interfacial chemistry
photochemistry
catálisis
química interfacial
fotoquímica
title_short Dynamics of the photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coverages
title_full Dynamics of the photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coverages
title_fullStr Dynamics of the photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coverages
title_full_unstemmed Dynamics of the photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coverages
title_sort Dynamics of the photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coverages
dc.creator.none.fl_str_mv Tetenoire, Auguste Louis
author Tetenoire, Auguste Louis
author_facet Tetenoire, Auguste Louis
author_role author
dc.contributor.none.fl_str_mv Juaristi Oliden, Joseba Iñaki
Alducín Ochoa, Maite
dc.subject.none.fl_str_mv catalysis
interfacial chemistry
photochemistry
catálisis
química interfacial
fotoquímica
topic catalysis
interfacial chemistry
photochemistry
catálisis
química interfacial
fotoquímica
description 244 p.
publishDate 2023
dc.date.none.fl_str_mv 2023
2023
2023
2023
dc.type.none.fl_str_mv info:eu-repo/semantics/doctoralThesis
format doctoralThesis
dc.identifier.none.fl_str_mv http://hdl.handle.net/10810/60805
url http://hdl.handle.net/10810/60805
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nd/3.0/es/
Atribución-SinDerivadas 3.0 España
(cc)2023 AUGUSTE LOUIS TETENOIRE (cc by-nd 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nd/3.0/es/
Atribución-SinDerivadas 3.0 España
(cc)2023 AUGUSTE LOUIS TETENOIRE (cc by-nd 4.0)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Addi. Archivo Digital para la Docencia y la Investigación
instname:Universidad del País Vasco
instname_str Universidad del País Vasco
reponame_str Addi. Archivo Digital para la Docencia y la Investigación
collection Addi. Archivo Digital para la Docencia y la Investigación
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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