We present Monte Carlo simulations on Eley-Rideal abstraction reactions of atomic hydrogen chemisorbed on graphite. The results are obtained via a hybrid approach where energy barriers derived from density functional theory calculations are used as input to Monte Carlo simulations. By comparing with experimental data, we discriminate between contributions from different Eley-Rideal mechanisms. ...

Dispersion-corrected periodic DFT calculations have been applied to elucidate the Langmuir−Hinshelwood (dissociative) and an Eley− Rideal/Mars−van Krevelen (associative) mechanism for ammonia synthesis over Co3Mo3N surfaces, in the presence of surface defects. Comparison of the two distinct mechanisms clearly suggests that apart from the conventional dissociative mechanism, there is another mec...

Forward-directed NO molecules with large translational energies are formed upon exposure of an O-covered Ru(0001) surface to a nitrogen (N+N_{2}) beam. This is an unequivocal experimental demonstration of the Eley-Rideal reaction for a "heavy" (i.e., nonhydrogenated) neutral system. The time dependence of prompt NO formation exhibits an exceptionally fast decay as a consequence of shifting reac...

The effect of surface roughness on an Eley-Rideal reaction mechanism is studied. The rough surfaces are generated over a 2-dimensional square lattice using the random deposition model. In an Eley-Rideal reaction mechanism, a reacting particle approaches from the bulk and reacts with an active site upon collision with it. Three different rough surfaces are considered for the study. Multifractal ...

Most Eley-Rideal abstraction reactions involve an energetic gas-phase atom reacting directly with a surface adsorbate to form a molecular product. Molecular projectiles are generally less reactive, may dissociate upon collision with the surface, and thus more difficult to prove that they can participate intact in abstraction reactions. Here we provide experimental evidence for direct reactions ...

A single metal atom stabilized on two dimensional materials (such as graphene and h-BN) exhibits extraordinary activity in the oxidation of CO. The oxidation of CO by molecular O2 on a single cobalt atom embedded in a hexagonal boron nitride monolayer (h-BN) is investigated using first-principles calculations with dispersion-correction. It is found that the single Co atom prefers to reside in a...

Eley-Rideal diffusion limited reactions (DLR) were performed over different rough surfaces generated by Rain model. Multifractal scaling analysis has been carried out on the reaction probability distribution to investigate the effect of surface roughness on the chemical reactions. The results are compared with the DLRs over surface of diffusion limited aggregation (DLA). 2002 Elsevier Science B...