Underpotential vs. overpotential deposition: A first-principles calculation

C. G. SANCHEZ; E. P. M. LEIVA

JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Año: 1998 vol. 458 p. 183 - 189

0022-0728

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.