A Quantum Chemistry Study of Dispersing Character of MoO₃ on SiO₂ and γ-Al₂O₃ Surfaces

The characteristic difference of MoO₃ dispersing on SiO₂ and γ-A1₂O₃ surfaces was studied with PS-HONDO method. From the potential energy curves, atomic charge distributions, bond orders and orbital components of the cluster models, we obtained the following conclusions: MoO₃ could disperse on γ-A1₂O₃ surface as a monolayer form, there is a strong interaction between MoO₃ and γ-Al₂O₃; on SiO₂ surface, however, MoO₃ could not disperse as a monolayer form, it exists on the surface only in bulk phase. This calculated results could explain some experimental phenomena observed by many researchers.