DFT study of the formation of Cd–Ag surface alloys on Ag surfaces

Abstract

We investigate the feasibility of forming a surface alloy between Ag and Cd on Ag surfaces, employing Density Functional Theory calculations. Six layers slabs are used to model surface alloy systems. Adsorption energies for Cd atoms and a monolayer on Ag(111) and Ag(100) surfaces are calculated, and compared with surface alloy formation energies, verifying the energetic preference of Ag and Cd to stay in alloyed form on the surface, as found in different electrochemical experiences for this system. This means that there is an electronic effect which favors this type of phenomenon. An analysis of the charge densities and projected densities of states for the different structures proposed is also performed.