Tetenoire Auguste, Juaristi J Iñaki, Alducin Maite
Donostia International Physics Center (DIPC), Donostia-San Sebastian, Spain.
Departamento de Polímeros y Materiales Avanzados: Física, Química y Tecnología, Facultad de Química (UPV/EHU), Donostia-San Sebastian, Spain.
Front Chem. 2023 Jul 14;11:1235176. doi: 10.3389/fchem.2023.1235176. eCollection 2023.
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 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.
利用含电子摩擦的分子动力学方法，研究了电子激发和声子激发在飞秒激光诱导共吸附于Ru(0001)上的CO与O的脱附和氧化过程中所起的作用。为此，进行了同时考虑两种激发以及仅考虑电子激发的模拟。得到了三种不同表面覆盖度的结果。我们明确证明，CO脱附受声子激发支配。在氧化的情况下，由于统计数据较少，无法给出明确的答案。然而，对吸附质动能增益和位移的分析强烈表明，声子激发和表面畸变在氧化过程中也起着重要作用。
