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We analyze the reflection and adsorption dynamics of N atoms on a (1 × 1) N-covered Ag(111) surface, using an ab initio three-dimensional potential energy surface (3D PES) and classical molecular dynamics (MD) in the frozen and vibrating surface regimes. Our calculations reveal strong changes in the PES upon atomic N adsorption, which becomes much more corrugated than that of the clean Ag(111) surface. This apparently contradicts a key experimental finding made for atoms with incident average energy 〈E i〉 = 4.3 eV, namely that the N reflection dynamics on Ag(111) at N saturation coverage are quantitatively similar to those of clean Ag(111). In good agreement with the experiments, we find that the stronger PES corrugation of the N-covered Ag(111) surface does not affect the angular distribution of the scattered N atoms with that 〈E i〉 value. However, discrepancies are found in the final-to-initial average energy ratios, 〈E f〉/〈E i〉, at grazing outgoing angles. Upon examination of the adsorption trajectories, it can be inferred that gas N is likely to react with adsorbed N. MD shows that this >pickup> mechanism is particularly effective for slow atoms and could be behind the experimental 〈E f〉/〈E i〉 values. © 2012 American Chemical Society.M.B.-R. acknowledges financial support from the Gipuzkoako Foru Aldundia and the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement FP7-PEOPLE-2010-RG276921. Work was also supported by the Gobierno Vasco-UPV/EHU project IT-366-07 and the Spanish MICINN project FIS2010-19609-C02-02.Peer Reviewe

Efficient N2 Formation on Ag(111) by Eley–Rideal Recombination of Hyperthermal Atoms

Efficient N₂ Formation on Ag(111) by Eley–Rideal Recombination of Hyperthermal Atoms