Multi-site kinetic Monte Carlo simulations of thermal desorption spectroscopy data

Presented is a kinetic Monte Carlo simulation (KMCS) algorithm for simulating experimental thermal desorption spectroscopy (TDS) data. The KMCS is based on the Master equation approach and applies a first-passage-time analysis, i.e., the time dependence of the kinetics is matched correctly. The KMCS–TDS scheme used here includes multiple kinetically distinct adsorption sites and the effect of lateral interactions as required for fitting experimental data. After the results of extensive tests of the algorithm by means of synthetic data are discussed, experimental TDS curves are reproduced by the KMCS. Two applications are demonstrated: iso-butane adsorption on ZnO(0 0 0 1)–Zn and n-pentane adsorption on carbon nanotubes.