Adsorbate Island Morphology: Modeling Surface Site Distributions and Surface Reactivity

Article abstract of DOI:10.1021/j100021a040

To develop an understanding of the reactivity and selectivity for methanol oxidation on the sulfur-modified Fe(100) surface, a simulation study of adsorbate island morphologies was carried out.Adsorbate islands having compact and dendritic morphologies were prepared for various coverages of a c(2x2) overlayer on a square lattice.The surface-site types were determined and the site populations were monitored as functions of adsorbate coverage.The effects of island number and size were determined.On the basis of a perimeter active-site hypothesis, the site-population distributions were compared to the reactivity profiles for oxidation of methanol to CO and formaldehyde as a function of sulfur coverage on the Fe(100) surface.