Electrons and phonons cooperate in the Laser-Induced desorption of CO from Pd(111)
Femtosecond laser induced desorption of CO from a CO-covered Pd(111) surface is investigated with ab initio molecular dynamics with electronic friction that incorporates effects due to the excited electronic and phononic systems, as well as out-of-phase coadsorbate interactions. Our simulations show...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2019 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/209597 |
| Acceso en línea: | http://hdl.handle.net/10261/209597 |
| Access Level: | acceso abierto |
| Sumario: | Femtosecond laser induced desorption of CO from a CO-covered Pd(111) surface is investigated with ab initio molecular dynamics with electronic friction that incorporates effects due to the excited electronic and phononic systems, as well as out-of-phase coadsorbate interactions. Our simulations show evidence of an important electron-phonon synergy in promoting CO desorption that has largely been neglected in other similar systems. At the saturated coverage of 0.75 ML, effects due to CO-CO interadsorbate energy exchange are also important. Our dynamics simulations, in concert with site-specific desorption energy calculations, allow us to understand the large coverage dependence of the desorption yields observed in experiments. |
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