Theoretical study of the influence of the applied electric potential and the co-adsorption of water on the vibrational properties of carbon monoxide adsorbed on Rh(111)

P. PAREDES OLIVERA; G. ESTIÚ; E. A. CASTRO; A. J. ARVÍA

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 1990 vol. 210 p. 393 - 393

he atom-superposition and electron-delocalization molecular-orbital theory was used to study CO adsorption on Rh(111) sites regarding the influence of H2O co-adsorption and applied electric potential. The calculations allow interpretation of the CO stretching frequency decrease for negative charging of the substrate as the adsorbate shifts to more highly coordinated sites. A comparable frequency shift is found in the presence of co-adsorbed H2O which is assigned to a chemical reaction between co-adsorbate