DFT study of benzene and CO co-adsorption on PtCo(111)

V. ORAZI; J. S. ARDENGHI; P. BECHTHOLD; P. V. JASEN; M. E. PRONSATO; E. A. GONZÁLEZ

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2014 vol. 289 p. 502 - 510

0169-4332

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 Ptatom 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.