INVESTIGADORES
AMADEO Norma Elvira
artículos
Título:
Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface?
Autor/es:
BEARIZ IRIGOYEN; A, JUAN; LARRONDO SUSANA; AMADEO NORMA
Revista:
JOURNAL OF CATALYSIS
Editorial:
ACADEMIC PRESS INC ELSEVIER SCIENCE
Referencias:
Lugar: Amsterdam; Año: 2001 vol. 201 p. 169 - 182
ISSN:
0021-9517
Resumen:
The adsorption reactions of toluene on the (110)-VSbO4 face arestudied using the atom superposition and electron delocalizationmolecular orbital (ASED-MO) semiempirical calculation method.Different sequences (perpendicular and parallel toluene adsorptionon the (110) cluster plane) and surface sites (Sb, V, and O atoms) areexplored. The results indicate that an Sb?O center participates inthe first H-abstraction during toluene parallel adsorption on the Sb?Vsite.Areaction mechanism involving twofold coordinated oxygenatoms for toluene selective oxidation to benzaldehyde and a probableroute to carbon oxides products are proposed. The most exothermicperpendicular and parallel toluene interactions on the (110)oxide surface are analyzed following the changes in the electronicstructure of toluene and VSbO4 surface sites using the YAEHMOPcode.
