Benzene adsorption on PtCo(111): A DFT Study

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

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

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

0169-4332

Adsorption benzene on PtCo(111) 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 Co-Co 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 C-C and C-H bonding increase while Pt-Pt, Co-Co and Pt-Co decrease 13.2, 73 and 33%, respectively, after adsorption benzene. The vibrational frequencies of adsorbed benzene were also calculated.