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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.
Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, electron-mediated reactions, femtochemistry, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Ru(0001), CO oxidation, Chemistry, photoinduced reactions, Physics - Chemical Physics, ab initio molecular dynamics with electronic friction, phonon-mediated reactions, QD1-999, CO desorption
Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, electron-mediated reactions, femtochemistry, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Ru(0001), CO oxidation, Chemistry, photoinduced reactions, Physics - Chemical Physics, ab initio molecular dynamics with electronic friction, phonon-mediated reactions, QD1-999, CO desorption
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