Collision dynamics for the interaction of oxygen atoms and molecules on silica surface

In this contribution we focus on the dynamics of a variety of physico-chemical processes due to the interaction of oxygen atoms and molecules with silica and silica-based materials: 1) O atoms inelatic adsorption and adsorption/desorption processes of atomic oxygen; 2) Eley-Rideal O atoms recombination process followed by O2 formation in specific roto-vibrational levels; 3) Molecular oxygen dissociation and deactivation. We performed Molecular Dynamics calculations using an accurate potential energy surface for the interaction of O, O2 with the silica substrate determined by DFT electronic structure calculations for the different interactions Ogas-Obulk and Ogas-Sibulk [1]. The semiclassical collisional method [2] was then applied to describe the dynamics of the nuclear motions of the atoms/molecule over the calculated "effective" potential energy surface coupled to the dynamics of the phonon excitation/de-excitation processes in the substrate. [1]Rutigliano M., Zazza C., Sanna N., Pieretti A., Mancini G., Barone V. and Cacciatore M. J. Phys. Chem. A 2009, 113, 15366. [2]Billing G. D., Dynamics of Molecule Surface Interactions, John Wiley&Sons, NY, 2000; Cacciatore M. and Billing G.D. Surf.Sci. 1990,232,35