To illustrate typical similarities and differences in the reaction kinetics occurring on a uniform surface and single sites (e.g. on single metal atoms incorporated into the inner walls of zeolite), we analyze a generic reaction scheme of N2O decomposition running in the presence of oxygen. In...

To bridge the structure gap, electrochemical reactions can be studied in flow cells with nm-sized catalyst particles deposited or fabricated on the cell walls. The understanding of the role of mass transport in such cells is now limited. To clarify the likely effects in this field, we analyze...

A hybrid algorithm that combines a phase-field model and a lattice gas model evolving according to a kinetic Monte-Carlo (KMC) simulation scheme is used to investigate the dynamics of vicinal surface growth during vapor phase epitaxy. The algorithm is computationally far more efficient than pure...

Mechanism of the associative desorption of oxygen from the Pt(111) surface has been studied on atomic level by means of DFT/GGA calculations and kinetic Monte Carlo simulations. It has been found that two oxygen adatoms can occur, with sufficient probability, in neighboring on-top sites, which...