Kinetic Monte Carlo simulation scheme for studying desorption processes

We introduce a discrete event kinetic Monte Carlo (KMC) simulation program that is capable of reproducing thermal desorption data. The KMC program is suitable for the analysis of both, desorption in 2D quasi-equilibrium and desorption influenced by kinetic effects. Whereas the KMC simulation exhibits a clear advantage over approaches using rate equations regarding kinetic influences, the well-known quasi-equilibrium desorption provides a crucial test for the KMC simulation. Under the appropriate circumstances, the KMC simulation is, indeed, in full agreement with the quasi-equilibrium analysis based on the Polanyi–Wigner equation.