Adsorption of hydrated hydroxide and hydronium ions on Ag(111). A quantum mechanical investigation.

E. M. PATRITO; P. PAREDES OLIVERA

SURFACE SCIENCE

Elsevier

Lugar: Amsterdam; Año: 2003 vol. 527 p. 149 - 149

0039-6028

font lang="en" face="AdvPSTim" size="1"> In this paper we have studied comparatively the adsorption of hydroxide and hydronium ions, extending our previous study on hydronium adsorption [J. Phys. Chem. B. 105 (2001) 7227] and emphasizing the adsorption of hydroxide. The calculations were performed on the 111 surface of silver using ab initio quantum mechanical methods (Hartree–Fock þ Moller–Plesset second order perturbation theory). The adsorption was investigated for the bare and the hydrated ions (up to three water molecules). Binding energies, equilibrium structures and charge transfer processes were investigated. While the successive hydration of hydronium detaches the ion from the surface, the hydrated hydroxide anion remains specifically adsorbed. Charge transfer processes between the adsorbates and the surface were studied using electron density difference plots and effective charg