IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
artículos
Título:
Benzene adsorption on PtCo(1 1 1): A DFT study
Autor/es:
P. BECHTOLD; J S ARDENGHI; V. CARDOSO SCHWINDT; E GONZÁLEZ; P JASEN; V. ORAZI; M. E. PRONSATO; A JUAN
Revista:
APPLIED SURFACE SCIENCE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2013 vol. 282 p. 17 - 24
ISSN:
0169-4332
Resumen:
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 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.