Physics – Condensed Matter – Materials Science
Scientific paper
2004-06-17
Surface Science 572 (2004) L355 L361
Physics
Condensed Matter
Materials Science
Accepted for publication in Surface Science Letters,8 pages, 4 figures
Scientific paper
10.1016/j.susc.2004.09.026
While kinetic Monte Carlo simulations can provide long-time simulations of the dynamics of physical and chemical systems, it is not yet possible in general to identify the inverse Monte Carlo attempt frequency with a physical timescale. Here we demonstrate such an identification by comparing simulations with experimental data. Using a dynamic lattice-gas model for the electrosorption of Br on Ag(100), we measure the scan-rate dependence of the separation between positive-and negative-going peaks in cyclic-voltammetry (CV) and compare simulated and experimental peak separations. By adjusting the Monte Carlo attempt frequency, good agreement between simulated and experimental peak separations is achieved. It is also found that the uniqueness of such a determination is dependent on the relative values of the adsorption/desorption and diffusion free-energy barriers.
Brown Garfield
Hamad Ibrahim Abou
Rikvold Per Arne
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