Benzene adsorption on PtCo(1 1 1): A DFT study

BECHTHOLD, P , ARDENGHI, S , SCHWINDT, V.C , GONZÁLEZ, E.A. , JASEN, P.V , ORAZI, V , PRONSATO, M.E., JUAN, A.

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2013 vol. 282 p. 17 - 24

0169-4332

Adsorption benzene on PtCo(1 1 1) surface at low coverage is investigated using density functional theory calculations. We have investigated the PtCo FCT alloy surface with a uniform distribution and two-benzene orientation on the surface. It was found that the most favorable site is a CoCo bridge with an adsorption energy of -0.37 eV. A large buckling for the first Co and Pt atoms on the surface layers and a 17-30 H-tilt angles are found. The bonding analysis indicates that CC and CH bonding increase while PtPt, CoCo and PtCo decrease 13.2, 73 and 33%, respectively, after adsorption benzene. The vibrational frequencies of adsorbed benzene were also calculated.