Chemisorption of H, Cl, Na, O, and S atoms on Ni(100) surfaces: A theoretical study using Ni₂₀clusters

Abstract In the last few years considerable advances have been made in the characterization of adsorbed species, largely as a result of dramatic improvements in experimental probes (for example HRELS,1 XPS,2 UPS,3 LEED,4 and TPDS5). While this has increased our knowledge of specific systems, it has not as yet led to the formation of a conceptual basis which might be used to make semiquantitative predictions about the properties of new systems. Predictions of this type are critical in assessing the relative importance of postulated reactive intermediates, species too short–lived for observation by conventional experimental methods. Without such data it will be difficult to draw unambiguous conclusions about mechanisms in heterogeneous catalysis.