Contribution to the theoretical description of N2 dynamics on W(100).

Abstract

Elementary processes at the gas-solid interface are of great interest in many scientific domains. This molecule-surface reactions play a key role in the study of: heterogeneous catalysis processes, plasma-wal interactions in the context of thermonuclear fusion or atmospheric re-entries technologies, chemistry of atmospheric media, astrochemistry, surface funcionalization, etc. ... The main goal of this thesis work is to analyse the dynamics of several processes that occur when N2 molecules collide with a W (100) surface. The N2/w system constitutes one of the most emblemathic benchmark system in the surface science field.Quasi-classical molecular dynamics are performed making use of a potential energy surface based on density functional theory calculations that include non-local interactions such as van der Waals forces. Among the reactive processes studied, we focus on the characterization of the dissoviative and non-dissociative adsorption, non-reactive scattering and Eley-Rideal recombination. The non-adiabaticity of the dynamics was accounted for by introducing energy disspation channels to surface phonons and electron-hole pair excitations in the simulations.