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Dynamical Reaction Pathways In Eley-Rideal Recombination Of Nitrogen From W(100), Ernesto Quintas-Sánchez, P. Larrégaray, C. Crespos, L. Martin-Gondre, J. Rubayo-Soneira, J. C. Rayez

Chemistry Faculty Research & Creative Works

The scattering of atomic nitrogen over a N-pre-adsorbed W(100) surface is theoretically described in the case of normal incidence off a single adsorbate. Dynamical reaction mechanisms, in particular Eley-Rideal (ER) abstraction, are scrutinized in the 0.1-3.0 eV collision energy range and the influence of temperature on reactivity is considered between 300 and 1500 K. Dynamics simulations suggest that, though non-activated reaction pathways exist, the abstraction process exhibits a significant collision energy threshold (0.5 eV). Such a feature, which has not been reported so far in the literature, is the consequence of a repulsive interaction between the impinging and the pre-adsorbed …