Hydrodesulfurization (HDS) of straight run light gas oil (SRLGO) using novel highly active two-dimensional (2D) MoS2/graphene (G) nanohybrid catalysts is a precursor technology for the production of clean heavy fuel. The aim of this research is the synthesis of 2D MoS2/G nanohybrid catalysts by use of exfoliation method from commercial bulky MoS2 and graphite using hydrothermal ball milling system, which is a low-cost, high-yield, and scalable method. These nanohybrid catalysts were characterized by XRD, Raman spectroscopy, XPS, SEM, TEM, STEM, ICP, BET surface, TPR, and TPD techniques. Also, catalytic activities of 2D MoS2/G nanohybrid catalysts were evaluated under different operating conditions such as temperature, pressure, LHSV, and H2/Feed (SRLGO) ratio in the HDS reaction. The conversion of the HDS of SRLGO with 14000 ppm sulfur showed a considerably higher activity of 2D MoS2/G nanohybrid catalyst (99.95% HDS efficiency) compared with the Co-Mo/γAl2O3 as a commercial catalyst (90% HDS efficiency) in the operation condition (340 °C, 40 bars, LHSV: 1 h-1and H2/oil: 600 NL L-1) which is economically valuable. Using density functional theory calculations, the detailed mechanism of the HDS process over MoS2/G catalyst was explored. It was found that sulfur coverage on the Mo edge of MoS2 plays an important role in the hydrogenation of sulfur components.

中文翻译：

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合成的2D MoS2 /石墨烯纳米杂合物对SRLGO加氢脱硫的催化活性：实验和DFT研究。

使用新型高活性二维（2D）MoS2 /石墨烯（G）纳米杂化催化剂的直馏轻质汽油（SRLGO）的加氢脱硫（HDS）是生产清洁重质燃料的先驱技术。这项研究的目的是通过使用水热球磨系统从商业化的大体积MoS2和石墨中通过剥落法合成2D MoS2 / G纳米杂化催化剂，这是一种低成本，高产率且可扩展的方法。这些纳米混合催化剂通过XRD，拉曼光谱，XPS，SEM，TEM，STEM，ICP，BET表面，TPR和TPD技术进行了表征。同样，在HDS反应中，在不同的操作条件下，如温度，压力，LHSV和H2 / Feed（SRLGO）比，评估了2D MoS2 / G纳米杂化催化剂的催化活性。与操作中作为商业催化剂的Co-Mo /γAl2O3（90％HDS效率）相比，含14000 ppm硫的SRLGO HDS的转化显示2D MoS2 / G纳米杂化催化剂的活性更高（99.95％HDS效率）。条件（340°C，40 bar，LHSV：1 h-1和H2 /油：600 NL L-1）具有经济价值。利用密度泛函理论计算，探讨了MoS2 / G催化剂上HDS过程的详细机理。发现在MoS 2的Mo边缘上的硫覆盖在硫组分的氢化中起重要作用。利用密度泛函理论计算，探讨了MoS2 / G催化剂上HDS过程的详细机理。发现在MoS 2的Mo边缘上的硫覆盖在硫组分的氢化中起重要作用。利用密度泛函理论计算，探讨了MoS2 / G催化剂上HDS过程的详细机理。发现在MoS 2的Mo边缘上的硫覆盖在硫组分的氢化中起重要作用。