Journal of Electroanalytical Chemistry, Vol.458, No.1-2, 183-189, 1998
Underpotential versus overpotential deposition: a first-principles calculation
In this work we take the first steps towards a systematic theoretical study of underpotential deposition (upd) systems involving d metals and compare them with systems that present overpotential deposition (opd). We report preliminary results from first-principles calculations based on density functional theory for two typical systems: Ag on Au(111)(upd), where the lattice mismatch is practically negligible, and Cu on Ag(111)(opd). Comparative calculations were made for Au adsorption on Ag(111), with the prediction of upd for this system.