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油品中的含氮化合物易使加氢脱硫催化剂中毒,对脱硫反应有很强的抑制作用,因此,研究含氮化合物在加氢脱硫催化剂上的吸附行为,对了解其对加氢脱硫反应的作用机理有重要意义。本文利用基于密度泛函理论(DFT)的Vienna ab-inito simulation package(VASP)程序包计算了碱性含氮化合物(喹啉、吡啶、苯胺)、非碱性含氮化合物(吲哚和咔唑)在硫化钼(MoS_2)晶体表面吸附形式和吸附能。研究结果表明:5种含氮化合物的平行吸附能大于倾斜和垂直吸附能,它们最可能以平行吸附的形式自发的吸附在MoS_2晶面上。碱性含氮化合物中喹啉的吸附能最大、吡啶其次、苯胺最小;非碱性含氮化合物咔唑的吸附能大于吲哚;咔唑的吸附能略大于喹啉。
The nitrogenous compounds in the oil are apt to poison the hydrodesulfurization catalyst and strongly inhibit the desulfurization reaction. Therefore, the adsorption behavior of the nitrogenous compounds on the hydrodesulfurization catalyst is studied, and its influence on the hydrodesulfurization reaction The mechanism of action is of great importance. In this paper, basic nitrogen-containing compounds (quinoline, pyridine and aniline), non-basic nitrogen compounds (indoles and carbazoles) were calculated using Vienna ab-inito simulation package (VASP) package based on density functional theory (DFT) ) Adsorbed on the surface of molybdenum sulfide (MoS 2) crystal. The results show that the parallel adsorption energy of the five nitrogenous compounds is larger than that of the inclined and vertical adsorption energy, and they are most likely to spontaneously adsorb on the MoS 2 crystal plane by parallel adsorption. Among the basic nitrogenous compounds, the adsorption energy of quinoline is the largest, followed by pyridine followed by the aniline. The adsorption energy of non-basic nitrogen compounds carbazole is larger than that of indole. The adsorption energy of carbazole is slightly larger than that of quinoline.