Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface

The adsorption reactions of toluene on the (110)-VSbO4 face are studied using the atom superposition and electron delocalization molecular orbital (ASED-MO) semiempirical calculation method. Different sequences (perpendicular and parallel toluene adsorption on the (110) cluster plane) and surface sites (Sb, V, and O atoms) are explored. The results indicate that an Sb–O center participates in the first H-abstraction during toluene parallel adsorption on the Sb–V site. A reaction mechanism involving twofold coordinated oxygen atoms for toluene selective oxidation to benzaldehyde and a probable route to carbon oxides products are proposed. The most exothermic perpendicular and parallel toluene interactions on the (110) oxide surface are analyzed following the changes in the electronic structure of toluene and VSbO4 surface sites using the YAEHMOP code.