Toluene adsorption on VSbO4(110): a study of an electronic structure

Abstract

The objective of this work is to electronically analyze toluene adsorption reactions on VSbO4(110). Thus, perpendicular and parallel toluene interactions on the different active sites of the oxide surface (O, Sb and V ions) were studied. Adsorption energy was calculated using the ASED-MO theory, while the electronic analysis was performed with the YAEHMOP code. The electronic density of states (DOS) of the VSbO4 cluster, modeled with a trirutile-type tetragonal supercell, resembles that of 3D solids with a rutile structure. However, due to the presence of vanadium, small peaks appear above the Fermi level. The DOS of toluene has several peaks resulting from the interaction of the aromatic ring with the methyl fragment, which changes when the adsorbate interacts with the oxide surface. The C-H bonds in the methyl fragment as well as the Cmethyl-Cphenyl bond weaken when some electronic density is removed. Also, hydrocarbon oxidation could weaken the p system of the aromatic ring. For toluene perpendicular adsorption (on the V site) the calculations show a hybridization of those orbitals coming from the methyl fragment and the phenyl-methyl interaction energy region. After toluene parallel adsorption on Sb-V sites, the DOS shows an important broadening of some of the methyl and phenyl fragment orbitals. In addition, a study of the overlap population suggests that one of the H atoms of the methyl group can be abstracted with the participation of the Sb cation

Propylene Adsorption On a Nonstoichiometric VSbO4(110) Surface

“…Semiempirical and DFT theoretical studies have been performed for the VSbO 4 system. − In addition, the adsorption of NH 3 on this solid has been analyzed. , On the contrary, there are no extensive DFT studies about propylene adsorption on a cation-deficient VSbO 4 (110) surface. The objective of this work is to compute the adsorption energy and geometry, and to analyze the changes in the electronic structure of both the propylene molecule and the solid after adsorption.…”

“…[27][28][29][30][31] In addition, the adsorption of NH 3 on this solid has been analyzed. 32,33 On the other hand, there are no extensive DFT studies about propylene adsorption on a cation-deficient VSbO 4 (110) surface.…”