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Article Dans Une Revue Frontiers in Chemistry Année : 2023

Disentangling the role of electrons and phonons in the photoinduced CO desorption and CO oxidation on (O,CO)-Ru(0001)

J. Iñaki Juaristi
  • Fonction : Auteur
Maite Alducin
  • Fonction : Auteur

Résumé

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.

Dates et versions

hal-04384995 , version 1 (10-01-2024)

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Citer

Auguste Tetenoire, J. Iñaki Juaristi, Maite Alducin. Disentangling the role of electrons and phonons in the photoinduced CO desorption and CO oxidation on (O,CO)-Ru(0001). Frontiers in Chemistry, 2023, 11, ⟨10.3389/fchem.2023.1235176⟩. ⟨hal-04384995⟩
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