Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption

S. SIMONETTI; M. MARTIRENA; S. ULACCO; G. BRIZUELA

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2012 vol. 264 p. 305 - 311

0169-4332

The study of the cis-oleic acid adsorption, on clean and promoted (K, Mg, Co, B or Pd) PtNi(111) surface was performed by quantum chemical calculations. The oleic acid adsorption on PtNi(111) surface shows a weak molecule?surface interaction. No preferential site for C=C adsorption is computed and only the C=O adsorption is favored on the clean PtNi(111) surface. The adsorption properties of the PtNi(111) are improved by promoters. The stability of the system is increased and the C=C/surface distances are reduced when promoters are present. Among the considered promoters, Co has the best performance in terms of system stability. The lowest C p orbital substantially interacts with Pt and Co s, p and d orbitals. The change electron density of metal centers, enhance the C =C adsorption being the Pt-C interaction the more favored. After adsorption, the strength of the C=C, Pt-Pt and Pt-Co bonds decrease while a molecule-surface bond is formed.