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. Dmol3 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).

中文翻译：

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Ni2P表面苯并噻吩的加氢脱硫

苯并噻吩加氢脱硫反应路径的研究有助于阐明稠油加氢脱硫（HDS）的机理。本工作采用实验与模拟相结合的方法研究了Ni2P催化苯并噻吩加氢脱硫的反应途径。在实验部分，制备并表征了Ni2P催化剂。然后，对苯并噻吩加氢脱硫催化剂的催化性能进行了评价。对液相产物中的物质种类和含量进行检测，以验证模拟结果的准确性。利用 Materials Studio (MS) 模拟软件的 Dmol3 模块模拟苯并噻吩在 Ni2P 催化剂表面的吸附和加氢脱硫，探索最可能的反应路径。结果表明，苯并噻吩在Ni2P表面最稳定的吸附构型是Ni-hcp。此外，苯并噻吩的间接脱硫比直接脱硫更有优势。间接脱硫最可能的途径是苯并噻吩（BT）-二氢苯并噻吩（DHBT）-C8H9S2-2-苯乙硫醇（PET）-乙苯（EB），而直接脱硫的途径是苯并噻吩（BT）-C8H7S2-苯乙烯硫醇（CMT） ) – 苯乙烯 (ST) – 乙苯 (EB)。