Theoretical description of the abstraction dynamics of Nitrogen and Hydrogen from tungsten surfaces

PETUYA, R.; SANCHEZ QUNTAS, E; CRESPOS, C.; BUSNENGO, H.F.; A.E. MARTÍNEZ; LARREGARAY, P

Workshop; 16th workshop Dynamical Phenomena at Surfaces (WDPS); 2014

Quasi-classical trajectory simulations have been intensively used, in the past few years, to rationalize the dynamics of recombination of N2 and H2 from W(100,110), resulting from the abstraction of a chemisorbed atom by an impinging one from the gas-phase. These simulations, relying on density-functional-theory based potential energy surfaces, have shed light on the collision mechanisms leading to Eley-Rideal abstractions. Such ultrafast processes, in which the chemisorbed species is taken away from the surface upon single collision of the impinging atom, will be first described, focusing on the significant role of surface. Recent effort towards the understanding of the Hot-Atom processes, in which the impinging atom may diffuse at hyperthermal energies on the surface before reaction, will be then presented for recombination of H2 from W(110).