Hydrodesulfurization of benzothiophene on Ni2P surface

The study of benzothiophene hydrodesulfurization reaction path contribute to clarifying the mechanism of hydrodesulfurization (HDS) of heavy oil. In this work, experiments and simulations were combined to study the reaction pathway of benzothiophene hydrodesulfurization catalyzed by Ni2P. In experimental part, Ni2P catalyst was prepared and characterized. Then, the catalytic property of the catalyst for benzothiophene hydrodesulfurization was evaluated. The substance types and contents in the liquid phase products were detected to verify the accuracy of the simulation results. Dmol(3)module of the Materials Studio (MS) simulation software was used to simulate the adsorption and hydrodesulfurization of benzothiophene on the surface of Ni2P catalyst and explore the most probable reaction path. The results showed that the most stable adsorption configuration of benzothiophene on the surface of Ni2P was Ni-hcp. In addition, indirect desulfurization of benzothiophene was more advantageous than direct desulfurization. The most possible path for indirect desulfurization was Benzothiophene (BT) - Dihydrobenzothiophene (DHBT) - C8H9S2- 2-phenylethyl mercaptan (PET) - Ethylbenzene (EB), while that of direct desulfurization was Benzothiophene (BT) - C8H7S2- Styrene thiol (CMT) - Styrene (ST) - Ethylbenzene (EB).