INVESTIGADORES
GONZALEZ Estela Andrea
artículos
Título:
DFT study of benzene and CO co-adsorption on PtCo(111)
Autor/es:
V. ORAZI; J.S. ARDENGHI; P. BECHTHOLD; P.V. JASEN; M.E. PRONSATO; E.A. GONZÁLEZ
Revista:
APPLIED SURFACE SCIENCE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2014 vol. 289 p. 502 - 510
ISSN:
0169-4332
Resumen:
Co-adsorption of benzene and CO on PtCo(111) surface at low coverage is studied using density functional theory calculations. We investigated the PtCo FCT alloy surface with an uniform distribution. The most favorable site for CO is top on a Pt atom whereas for benzene is an HCP hollow site (formed by 2 Pt atoms and 1 Co atom). The co-adsorption energy is -1.62 eV. The calculations indicate a CO molecule with a ~4° tilt angle with the normal to the surface. The most important bond is Pt-CCO, as revealed by overlap population analysis. A very small CO-benzene interaction is also detected. The vibrational frequencies of adsorbed benzene and CO were also computed.