【導(dǎo)讀】形式存在，主要有兩種結(jié)構(gòu)類(lèi)型，非堿性吡咯類(lèi)型和堿性吡啶類(lèi)型。這一前沿領(lǐng)域的研究還可以?xún)?yōu)化油氣開(kāi)發(fā)方案，為提高油氣的最終采。收率帶來(lái)顯著的經(jīng)濟(jì)效益。所以本課題對(duì)比較典型的含氮雜環(huán)化合物一吡。咯的吸附行為及吸附機(jī)理的研究具有一定的意義。咯在MoS2上吸附的3D圖，觀察其吸附位置，從而得到吸附機(jī)理。型，垂直吸附是吸附在N原子上，平行吸附是吸附在C=C上。附比垂直吸附更穩(wěn)定。

　　

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[29] 方向晨 .加氫精制 [M].北京 :中國(guó)石化出版社 ,2020. 山東科技大學(xué)本科畢業(yè)設(shè)計(jì)（論文） 37 [30] Solmm . [J],1991,302(1):31~46 [31] Quan Liyan(全麗艷 ),Lv Gongxuan(呂功煊 ). Catal(分子催化 ) [J],2020,19(5):376~381 [32] ,.,66,c23 (1974). [33] 吳茜薇 1裂解氣相色譜和聯(lián)用技術(shù)在高 分子材料研究中的應(yīng)用 [J]1材料工程 , 1996, (8)1 山東科技大學(xué)本科畢業(yè)設(shè)計(jì)（論文） 38 致謝 非常 感謝 韓姝娜老師 ，本課題的研究工作是在 韓老 師的悉心指導(dǎo)下完成的。在整個(gè)課題的選題、探究實(shí)驗(yàn)方案、數(shù)據(jù)分析和論文撰寫(xiě)過(guò)程中，都是在韓 老師的精心指導(dǎo)和幫助 下完成 。 幾個(gè)月來(lái) ， 韓 老師淵博的學(xué)識(shí)、嚴(yán)謹(jǐn)?shù)闹螌W(xué)態(tài)度、活躍的學(xué)術(shù)思想、敏銳的洞察力以及認(rèn)真負(fù)責(zé)的工作作風(fēng)，讓我我獲益匪淺。在此論文即將完成之際，向 韓 老師致以最崇高的敬意和最衷心的感謝 ！ 另外還要感謝與我同組同學(xué)的幫助，在與他們的探討中和他們的幫助下，學(xué)到了很多專(zhuān)業(yè)知 識(shí)和小常識(shí)，特別是在 Material Studio 軟件模擬方面，得到他們很大的幫助。 山東科技大學(xué)本科畢業(yè)設(shè)計(jì)（論文） 39 英文文獻(xiàn) First principles study of heavy oil anonitrogen adsorption on NiMoS hydrotreating catalysts Abstract The adsorption of quinoline, acridine, indole, and carbazole on the welldefined NiMoS hydrotreating catalyst edge surface has been studied by means of densityfunctional theory (DFT) using a periodic supercell model. Quinoline and acridine, the basic nitrogencontaining molecules present in heavy oils, are preferably adsorbed on the Niedge surface through the lone pair electrons of the nitrogen atom, which produces relatively high adsorption energies (△Ea= 16–26 kcal mol1 ). Indole and carbazole, the nonbasic nitrogencontaining molecules, primarily interact with the NiMoS catalyst edge surface through the πelectrons of the carbon atoms. While indole preferentially adsorbs on the NiMoS surface through the βcarbon of the pyrrolic ring (△Ea= 19 kcal mol1 ), carbazole primarily interacts with the NiMoS surface through the phenyl rings (△Ea = 13 kcal mol1). The relative adsorptivities and energetically preferred adsorption modes of the nitrogencontaining molecules in heavy oils can 山東科技大學(xué)本科畢業(yè)設(shè)計(jì)（論文） 40 provide insights into experimental observations about hydrodenitrogenation (HDN) kiics and reaction pathways. Keywords: Adsorption。 NiMoS。 Hydrodenitrogenation。 Quinoline。 Indole。 Acridine carbazole。 Heavy oil。 Densityfunctional theory 1. Introduction The increasing demand for processing heavy oils and vacuum residue, which contain significantly more nitrogen pounds than conventional light crude oils, requires the development of hydrotreating catalysts with higher hydrodenitrogenation (HDN) activity. In order to develop new hydrotreating catalysts with high activity to remove refractory nitrogen pounds present in heavy oils, a detailed understanding of HDN catalysis, including the structure of the catalysts, the electronic configurations of the nitrogen pounds, and the adsorption and reaction mechanisms of basic and nonbasic nitrogen pounds on catalyst surfaces, is required. Molybdenumbased sulfides are widely used in the oil refining industry as hydrotreating catalysts to remove sulfur and nitrogen from heavy oils. The active phase on these hydrotreating catalysts has a MoS2like structure, and active sites are located at edge surfaces of the MoS2[1,2]. Due to extensive experimental and theoretical research, a good understanding of the structure of the active phase at the atomic level and the location of promoters (nickel and cobalt) in the active phase has been achieved. For unpromoted MoS2, the（ ?010） Sedge and（ 10 ?0） Moedge are normally covered by bridge sulfur 山東科技大學(xué)本科畢業(yè)設(shè)計(jì)（論文） 41 atoms and have very few sulfur vacancies at reaction conditions[3–5]. In the promoted catalysts, cobalt prefers to incorporate into the Sedge and nickel to the Moedge of MoS2 , and the promoted edge surfaces have more vacant sites under typical hydrotreating reaction conditions[6–8]. Most nitrogen present in heavy crude oils is in the form of heterocyclic anonitrogen pounds containing basic (pyridinic) or nonbasic (pyrrolic) ring structures[9]. Non basic nitrogen pounds are a significant fraction of the total nitrogen content in heavy oils[10,11]. These nonbas