The interaction of nitric oxide, NO, with the stepped Pd(211) surface is studied using density functional theory slab calculations. Calculated chemisorption energies and geometries reveal that surface sites are not populated in a sequential manner as the NO coverage is increased. This comes about through mutual NO interactions that reorganize the adsorbates during the adsorption. The finding of nonsequential site population allows a reinterpretation of existing experimental data.
Physical Review Letters, 1997, Vol 79, Issue 22, p. 4441-4444