Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of NiP

Abstract

Hydrodesulfurization reaction, as the last step of hydrothermal cracking reaction, is of great significance for the reduction of viscosity and desulfurization of heavy oil. Based on Density Functional Theory and using Dmol3 module of Materials Studio, this research simulated the adsorption and hydrodesulfurization of thiophene on Ni 2 P (001) surface, and discussed the hydrodesulfurization reaction mechanism of thiophene on Ni 2 P (001) surface. It was found that the direct hydrodesulfurization of thiophene had more advantages than the indirect hydrodesulfurization of thiophene. Finally, the optimal reaction path was determined: C 4 H 4 S+H 2 →C 4 H 6 .