Theoretical Investigation of Hydrated Hydronium Ions on Ag(111).

P. PAREDES OLIVERA; A. FERRAL; E. M. PATRITO

JOURNAL OF PHYSICAL CHEMISTRY B

American Chemical Society

Año: 2001 vol. 105 p. 7227 - 7227

1089-5647

font face="Times New Roman" size="2"> We investigated the adsorption of hydronium ions on Ag(111) in conditions that simulate the structure of the double layer using the ab initio quantum mechanical Moller-Plesset second-order method. The most representative points of the potential energy surface for bare hydronium on Ag(111) were first investigated.-Plesset second-order method. The most representative points of the potential energy surface for bare hydronium on Ag(111) were first investigated. Then, the ion was hydrated with 1, 2, and 3 water molecules, and the structures of the hydronium-water complexes were studied on Ag(111) under different externally applied homogeneous electric fields. Bare hydronium adsorbs via the hydrogen atoms w