AUTHOR=Tetenoire Auguste , Juaristi J. Iñaki , Alducin Maite 

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

JOURNAL=Frontiers in Chemistry

VOLUME=11

YEAR=2023

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2023.1235176

DOI=10.3389/fchem.2023.1235176

ISSN=2296-2646

ABSTRACT=<p>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 <italic>ab initio</italic> 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.</p>