Kinetic Monte Carlo simulations of temperature programed desorption of O/Rh(111).
We present a kinetic Monte Carlo simulation based on ab initio calculations for the thermal desorption of oxygen from a Rh(111) surface. Several models have been used for the parametrization of the interaction between the adsorbed atoms. We find that models based on a parametrization with only pairwise interactions have a relatively large error in the predicted adsorption energies. This error can be significantly reduced by including three- and four-body interactions. In addition, we find that a significant amount of atoms adsorb in a second adsorption site - the hcp-hollow site - at an elevated temperature. Consequently, only a many-body multisite model of the oxygen interactions yields appropriate desorption spectra for the full coverage range, while more simple models only capture the correct shape in the low-coverage case. Our parametrization allows us to predict the adsorption energies of an arbitrary configuration of adsorbates with a mean average error of less than 6 meV/atom.
Franz
T
T
Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8/12, A-1090 Vienna, Austria. a0201695@unet.univie.ac.at
Mittendorfer
F
F
D000327:Adsorption; D003198:Computer Simulation; D007700:Kinetics; D009010:Monte Carlo Method; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory; D012238:Rhodium / Q000737:chemistry*; D013499:Surface Properties; D013696:Temperature
D012238:Rhodium; D010100:Oxygen