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Título: | Dynamical reaction pathways in Eley-Rideal recombination of nitrogen from W(100) |
Autor: | Quintas-Sánchez, E.; Larregaray, Pascal; Crespos, Cédric; Martin-Gondre, L. CSIC ORCID | Fecha de publicación: | 2012 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 137(6): 064709 (2012) | Resumen: | 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 nitrogens along with a strong attraction towards the tungsten atoms. Above threshold, the cross section for ER reaction is found one order of magnitude lower than the one for hot-atoms formation. The abstraction process involves the collision of the impinging atom with the surface prior to reaction but temperature effects, when modeled via a generalized Langevin oscillator model, do not affect significantly reactivity. © 2012 American Institute of Physics. | Versión del editor: | http://dx.doi.org/10.1063/1.4742815 | URI: | http://hdl.handle.net/10261/101717 | DOI: | 10.1063/1.4742815 | Identificadores: | doi: 10.1063/1.4742815 issn: 0021-9606 e-issn: 1089-7690 |
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Dynamical reaction pathways.pdf | 2,51 MB | Adobe PDF | Visualizar/Abrir |
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