IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
artículos
Título:
Propylene Adsorption On a Nonstoichiometric VSbO4(110) Surface
Autor/es:
HERNAN SEITZ; CARLA ROMINA LUNA; ALFREDO JUAN; GRACIELA BRIZUELA; BEATRIZ IRIGOYEN
Revista:
JOURNAL OF PHYSICAL CHEMISTRY C
Editorial:
AMER CHEMICAL SOC
Referencias:
Lugar: Washington ; Año: 2015 vol. 119 p. 4967 - 4975
ISSN:
1932-7447
Resumen:
Density functional theory calculations were performed to investigate propylene adsorption on the nonstoichiometric VSbO4(110) surface. V and Sb sites and two extreme ways of propylene approximation to the surface were considered. Among the six computed configurations, the most stable geometry corresponds to a parallel approach on the surface on a Sb site. This geometry makes possible a simultaneous adsorption of NH3 on a V site during the ammoxidation reaction to acrylonitrile. Sb(5s and 5p orbitals) interactions with C(2p) from double bond C=C were found, and no interactions with H atoms of CH3 and CH2 were produced.