Theoretical study of the interaction between vanadium oxide and HY-Zeolite elucidating loss activity of the catalyst

The study of the interaction between vanadium oxide and the HY-zeolite using molecular dynamics interaction was carried out for two systems: i) when vanadium oxide penetrates a zeolite ring at its center, and ii) when vanadium oxide impacts the zeolite surface model. The dynamical effects are used to investigate the reduced activity and eventual degradation of the catalyst for the vanadium oxide presence. In the first case, we observe the breaking of an OH-bond that belongs to the acid site. This is related to an initial loss activity stage of the catalyst. In the second case, vanadium oxide is weakly adsorbed onto the zeolite surface velocity depending. Density functional theory, with nonlocal exchange and correlation functional and the basis set of double numerical accuracy, is used to analyze the electronic structure. It was used in combination with Born-Oppenheimer dynamics to perform calculations.