First principles study of adsorption of metals on Pt(1 1 1) surface

The adsorption of d-metals (Pd, Pt, Cu, Au) and p-metals (Sn, Pb, Bi) on the Pt(1 1 1) surface was studied by means of DFT calculations. The fcc adsorption sites were found to be preferential ones. The adsorption trends were determined on the basis of strength of substrate–adsorbate and adsorbate–adsorbate interactions. The course of work function with the change in coverage by adsorbed metal differs for d- and p-metals. The modification of electronic structure of Pt(1 1 1) surface atoms caused by adsorption was analyzed by means of difference in projected d-density of states. The differences between adsorption and surface alloying, leading finally to the same adsorbed monolayer/substrate system, were discussed.