IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
artículos
Título:
DFT study of benzene and CO co-adsorption on PtCo(1 1 1)
Autor/es:
V. ORAZI; J S ARDENGHI; P. BECHTHOLD; P JASEN; M. E. PRONSATO; E GONZÁLEZ
Revista:
APPLIED SURFACE SCIENCE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2013 vol. 289 p. 502 - 510
ISSN:
0169-4332
Resumen:
Co-adsorption of benzene and CO on PtCo(1 1 1) surface at low coverage is studied using density functional theory calculations. We investigated the PtCo FCT alloy surface with a 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.