Scattering of CO from Vacant-MoSe with O Adsorbates: Is CO Formed?

Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas-phase CO on MoSe with a Se vacancy and oxygen coverage of 0.125 ML. In the equilibrium configuration, one of the O atoms is adsorbed on the vacancy and the other one atop one Se atom.

Strong-field effects in the photo-induced dissociation of the hydrogen molecule on a silver nanoshell.

Plasmonic catalysis is a rapidly growing field of research, both from experimental and computational perspectives. Experimental observations demonstrate an enhanced dissociation rate for molecules in the presence of plasmonic nanoparticles under low-intensity visible light. The hot-carrier transfer from the nanoparticle to the molecule is often claimed as the mechanism for dissociation.

Understanding the Photoinduced Desorption and Oxidation of CO on Ru(0001) Using a Neural Network Potential Energy Surface.

The study of ultrafast photoinduced dynamics of adsorbates on metal surfaces requires thorough investigation of laser-excited electrons and, in many cases, the highly excited surface lattice. While ab initio molecular dynamics with electronic friction and thermostats (, )-AIMDEF addresses such complex modeling, it imposes severe computational costs, hindering quantitative comparison with experimental desorption probabilities. In order to bypass this limitation, we utilize the embedded atom neural network method to construct a potential energy surface (PES) for the coadsorption of CO and O on Ru(0001).

Multicoverage Study of Femtosecond Laser-Induced Desorption of CO from Pd(111).

We study the strong coverage dependence of the femtosecond laser-induced desorption of CO from Pd(111) using molecular dynamics simulations that consistently include the effect of the laser-induced hot electrons on both the adsorbates and surface atoms. Adiabatic forces are obtained from a multicoverage neural network potential energy surface that we construct using data from density functional theory calculations for 0.33 and 0.

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

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.