Disentangling the role of electrons and phonons in the photoinduced CO desorption and CO oxidation on (O,CO)-Ru(0001)
The role played by electronic and phononic excitations in the femtosecond laser induced desorption and oxidation of CO coadsorbed with O on Ru(0001) is investigated using ab initio molecular dynamics with electronic friction. To this aim, simulations that account for both kind of excitations and tha...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| 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:10810/68128 |
| Acceso en línea: | http://hdl.handle.net/10810/68128 |
| Access Level: | acceso abierto |
| Palabra clave: | photoinduced reactions CO oxidation CO desorption femtochemistry ab initio molecular dynamics with electronic friction Ru(0001) electron-mediated reactions phonon-mediated reactions |
| Sumario: | The role played by electronic and phononic excitations in the femtosecond laser induced desorption and oxidation of CO coadsorbed with O on Ru(0001) is investigated using ab initio molecular dynamics with electronic friction. To this aim, simulations that account for both kind of excitations and that only consider electronic excitations are performed. Results for three different surface coverages are obtained. We unequivocally demonstrate that CO desorption is governed by phononic excitations. In the case of oxidation the low statistics does not allow to give a categorical answer. However, the analysis of the adsorbates kinetic energy gain and displacements strongly suggest that phononic excitations and surface distortion also play an important role in the oxidation process. |
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