dc.contributor.author | Tetenoire, Auguste Louis | |
dc.contributor.author | Ehlert, Christopher | |
dc.contributor.author | Juaristi Oliden, Joseba Iñaki | |
dc.contributor.author | Saalfrank, Peter | |
dc.contributor.author | Alducín Ochoa, Maite | |
dc.date.accessioned | 2022-11-11T16:12:32Z | |
dc.date.available | 2022-11-11T16:12:32Z | |
dc.date.issued | 2022-09 | |
dc.identifier.citation | The Journal of Physical Chemistry Letters 13(36) : 8516-8521 (2022) | es_ES |
dc.identifier.issn | 1948-7185 | |
dc.identifier.uri | http://hdl.handle.net/10810/58326 | |
dc.description.abstract | CO oxidation on Ru(0001) is a long-standing example of a reaction that, being thermally forbidden in ultrahigh vacuum, can be activated by femtosecond laser pulses. In spite of its relevance, the precise dynamics of the photoinduced oxidation process as well as the reasons behind the dominant role of the competing CO photodesorption remain unclear. Here we use ab initio molecular dynamics with electronic friction that account for the highly excited and nonequilibrated system created by the laser to investigate both reactions. Our simulations successfully reproduce the main experimental findings: the existence of photoinduced oxidation and desorption, the large desorption to oxidation branching ratio, and the changes in the O K-edge X-ray absorption spectra attributed to the initial stage of the oxidation process. Now, we are able to monitor in detail the ultrafast CO desorption and CO oxidation occurring in the highly excited system and to disentangle what causes the unexpected inertness to the otherwise energetically favored oxidation. | es_ES |
dc.description.sponsorship | A.T., J.I.J., and M.A. 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]. P.S. acknowledges support by the Deutsche Forschungsgemeinschaft (DFG), through project Sa 547-18. C.E. acknowledges the Klaus Tschira Foundation for financial support. This research was conducted in the scope of the Transnational Common Laboratory (LTC) "Quantum-ChemPhys-Theoretical Chemistry and Physics at the Quantum Scale". Computational resources were provided by the DIPC computing center. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2019-107396GB-I00 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.subject | total energy calculations | es_ES |
dc.subject | laser induced desorption | es_ES |
dc.subject | dynamics | es_ES |
dc.subject | simulations | es_ES |
dc.subject | quantum | es_ES |
dc.title | Why Ultrafast Photoinduced CO Desorption Dominates over Oxidation on Ru(0001) | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © 2022 The Authors. Published by American Chemical Society. Attribution 4.0 International (CC BY 4.0) | es_ES |
dc.rights.holder | Atribución 3.0 España | * |
dc.relation.publisherversion | https://pubs.acs.org/doi/10.1021/acs.jpclett.2c02327 | es_ES |
dc.identifier.doi | 10.1021/acs.jpclett.2c02327 | |
dc.departamentoes | Polímeros y Materiales Avanzados: Física, Química y Tecnología | es_ES |
dc.departamentoeu | Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia | es_ES |