Modification of electronic properties of Pt(111) surface by means of alloyed and adsorbed metals: DFT study

Following recent tendencies to predict the electrochemical behaviour of metal surfaces by calculation methods, electronic properties of Pt(111) surface modified by either alloying with, or adsorption of, the Sn and Bi atoms, were studied by DFT calculations. It was shown that work function of the surface shows different type of coverage dependence in the cases of alloying and adsorption. In addition, it was demonstrated how position of d-band center of surface Pt atoms is tuned in both of these cases, and the results were commented in terms of catalytic activities of these surfaces toward hydrogen evolution reaction. The article is published in the original.