Adsorption reactions of toluene on the (110) vanadium antimonate oxide surface

The adsorption reactions of toluene on the (110)-VSbO4 face are studied usi ng the atom superposition and electron delocalization molecular orbital (AS ED-MO) semiempirical calculation method. Different sequences (perpendicular and parallel toluene adsorption on the (110) cluster plane) and surface si tes (Sb, V, and O atoms) are explored. The results indicate that an Sb-O ce nter participates in the first H-abstraction during toluene parallel adsorp tion on the Sb-V site. A reaction mechanism involving twofold coordinate ox ygen atoms for toluene selective oxidation to benzaldehyde and probable rou te to carbon oxides products are proposed. The most exothermic perpendicula r and parallel toluene interactions on the (110) oxide surface are analyzed following the changes in the electronic structure of toluene and VSbO4 sur face sites using the YAEHMOP code. (C) 2001 Academic Press.