Molecular Dynamics Studies on Fundamental Molecular Surface Processes

Abstract. In this contribution, we give examples of results recently obtained in fundamental molecular dynamics studies and DFT electronic structure calculations performed on prototype surface processes due to the interaction of atomic and molecular oxygen, nitrogen, hydrogen, C on substrates of different nature. The discussed systems are known to be among the most important heterogeneous systems relevant to laboratory and natural gas-surface systems. The surface processes followed in the MD simulations include atom recombination reactions, dissociative chemisorption, adsorption and adsorption/desorption of atoms and molecules. Correlations between the dynamics of the surface processes and the molecular properties of the gas-phase particles and the structural behaviours of the surfaces will be highlighted