Recent advances in theoretical characterization of reaction dynamics on metal surfaces are
reviewed. It is shown that the widely available density functional theory of metals and their …

Plasma catalysis is an emerging technology, but a lot of questions about the underlying
surface mechanisms remain unanswered. One of these questions is how important Eley …

Interactions of ground-state atomic and molecular oxygen, O (3P) and O2 (3Σg–), with a
highly oriented pyrolytic graphite surface were investigated for a broad range of surface …

Quasiclassical molecular dynamics simulations are performed to investigate energy
dissipation to the (100) and (110) tungsten surfaces upon Eley–Rideal (ER) recombination …

The reaction between an impinging H atom and a Cl atom adsorbed on Au (111), which is a
prototype for the Eley-Rideal mechanism, is investigated using ab initio molecular dynamics …

Normal incidence scattering of hydrogen atoms off a H-covered tungsten W (110) surface is
simulated via quasiclassical trajectories. A density functional theory (DFT) based …

The recombination reaction between gaseous and adsorbed hydrogen atoms on the Cu
(111) surface is a paradigmatic system for studying the Eley–Rideal (ER) mechanism at the …

Using molecular dynamics simulations and potential energy surfaces of ab initio quality, we
show that direct pickup of N adsorbates by gas-phase N is a highly efficient channel for N2 …

Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory
that also accounts for van der Waals interactions, we study the oxidation of gas-phase CO …

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 …