IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
The co-adsorption of CO and Benzene on PtCo(111): A DFT Study
Autor/es:
P. BECHTHOLD; P.V. JASEN; V. ORAZI; M. E. PRONSATO ; E.A. GONZÁLEZ; A. JUAN
Lugar:
Paris
Reunión:
Conferencia; International Vacuum conferences and International Conference on nanoscience and technology IVC-19/ICSS-15 and ICN+T 2013; 2013
Institución organizadora:
International Union of Vacuum sciences and technology (IUVSTA)
Resumen:
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.