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 Ni₂P (001) surface, and discussed the hydrodesulfurization reaction mechanism of thiophene on Ni₂P (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: C₄H₄S+H₂→C₄H₆.

加氢脱硫反应作为水热裂解反应的最后一步，对降低稠油粘度和脱硫具有重要意义。本研究基于密度泛函理论，并使用Materials Studio的Dmol3模块，模拟了噻吩在Ni ₂ P（001）表面上的吸附和加氢脱硫，并探讨了噻吩在Ni ₂ P（001）表面上的加氢脱硫反应机理。发现噻吩的直接加氢脱硫比噻吩的直接加氢脱硫具有更多的优势。最后，确定了最佳反应路径：C ₄ H ₄ S + H ₂ →C ₄ H ₆。