Quantum Mechanical Investigation of Thiourea Adsorption on Ag(111) Considering Electric Field and Solvent Effects

E. M. PATRITO, F. P. COMETTO, P. PAREDES OLIVERA

JOURNAL OF PHYSICAL CHEMISTRY B

ACS Publications

Lugar: Washington; Año: 2004 vol. 108 p. 15755 - 15755

1089-5647

font face="Times New Roman" size="2"> The adsorption of different thiourea species was investigated on the 111 surface of silver considering electric field and solvent effects with the objective of (a) elucidating the nature of the adsorbed species, mainly in an electrochemical environment, and (b) understanding the energetics and mechanisms of the surface reactions, particularly the oxidative adsorption of thiourea. We first considered the adsorption in vacuum of molecular species such as thiourea (TU), canonical thiourea, and formamidine disulfide as well as the adsorption of the canonical thiourea radical resulting from the cleavage of the S-H bond. The molecular adsorption of TU in vacuum has the highest binding energy (-