The co-adsorption of CO and Benzene on PtCo(111): A DFT Study

BECHTHOLD, PABLO; JASEN, PAULA; ORAZI, VALERIA; PRONSATO, ESTELA; GONZALEZ, ESTELA; A. JUAN

Congreso; International vacumm conference IVC19 19th International Vacuum Congress IVC-19; 2013

The co-adsorption of CO and 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 o 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 benzene adsorption. The vibrational frequencies of adsorbed benzene and CO were also calculated.