Ti改性USY型分子筛特性及其重油催化裂化活性的研究
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摘要
加氢裂化作为重油高效催化转化和可直接生产符合欧IV标准清洁油品的技术，日益受到重视。Ti改性USY型分子筛在重油裂化过程中表现出较高的中油收率和良好的催化剂寿命。研究改性对载体酸性的影响以及改性分子筛在重油裂化反应中的催化活性，可为新型高效催化剂的设计和开发提供重要的理论支持。本文采用分子模拟与实验相结合的方法研究了Ti改性USY型分子筛的结构、酸性及其在重油裂化反应中的催化性能。
首先采用分子模拟的方法研究了Ti骨架内改性和TiO2骨架外改性USY型分子筛结构特性和电子特性。Ti原子对USY型分子筛骨架内改性的计算结果表明，Ti原子更容易替换USY型分子筛骨架内的Al原子，Ti原子骨架替换Al原子的替换能为13.9kcal/mol，替换Si原子时最小的替换能为41.3kcal/mol。Ti原子骨架外改性的计算结果表明，TiO2团簇与分子筛间有两种不同的相互作用方式，分别为环状构型（L）和桥状构型（J），且经TiO2骨架外改性后，提供裂化活性的H从USY型分子筛表面转移到了TiO2团簇上。
其次利用密度泛函理论分析不同改性方法对USY型分子筛酸性地调变。改性USY型分子筛中H的电荷、去质子化能以及H-O键的键级计算结果表明，Ti骨架内替换Al原子和Si原子后，去质子化能数值变化不大，即骨架内改性对USY型分子筛酸性影响不明显；TiO2骨架外改性后形成了Ti-OH酸性位，改变了USY型分子筛的酸强度分布。与未改性USY型分子筛的Al-OH相比，Ti-OH中H的电荷减少，USY型分子筛的去质子化能和H-O键的键级增大，即Ti-OH具有比Al-OH弱的B酸性。TiO2骨架外改性较明显地改变了分子筛酸中心的强度分布，可能更适宜催化重油裂化反应。
再次用分子模拟的方法探究TiO2骨架外改性分子筛在重油裂化过程中的催化性能。TiO2骨架外改性USY型分子筛的催化裂化性能计算结果表明，改性降低了USY型分子筛与重油模型化合物间的HOMO-LUMO gap值，减小了电子跃迁的难度，增强了分子筛与重油模型化合物之间的吸附，降低了模型化合物中环烷环C2-C3键的键级，使其更加容易断裂。改性后，重油模型化合物初始裂化反应的活化能由改性前的74.8kcal/mol降至49.3kcal/mol。
最后采用浸渍法制备了Ti改性USY型分子筛，利用场发射透射电子显微镜、红外光谱和程序升温脱附的实验方法，对Ti改性USY型分子筛的结构、酸性进行研究，并设计实验考察了重油模型化合物在改性USY型分子筛上的催化裂化活性。红外光谱和场发射透射电子显微镜的表征结果表明，分子筛骨架外存在TiO2纳米团簇，且Ti原子与分子筛骨架中的O原子发生了相互作用。吡啶-IR和吡啶-TPD的实验结果表明，Ti改性改变了USY型分子筛的酸强度分布。重油模型化合物裂化反应实验结果表明，四氢化萘的转化率由USY型分子筛上的42.3%升高为改性USY型分子筛上的71.1%。Ti改性提高了USY型分子筛的催化裂化活性。
As an efficient catalytic conversion technology of heavy oil and the only way toproduce the clean oil, which can meet the Euro IV standards, the hydrocracking ofheavy oil receives increasingly attentions. Ti modified USY zeolite exhibits higheryield of middle oil and it is favorable to enhance catalyst service life in the heavy oilcracking process. The reaserch on the influence of modification on acidity of carrieras well as the catalytic activity of zeolite in cracking of heavy oil could provide animportant theoretical support for the deisgn and development of new, efficient andlow-cost catalyst. In this paper, molecular simulation combined with experimentalmethods are employed to study the structural characteristics, acidity and the catalyticcracking activity of Ti modified USY zeolite.
The structural characteristics and electronic properties of Ti modified USY zeoliteare investigated by molecular simulation method. The calculation results on Ti atomsubstituted in framework atom of USY zeolite show that the substitution energy of Tiatom to replace Al atom is13.9kcal/mol, whereas the minimum substitution energy ofTi atom to replace Si atom is41.3kcal/mol, which indicates that Ti atom is easier toreplace the Al atom in framework of USY zeolite. The results of TiO2extra-framework modified USY zeolite show that there exist two kinds of interactionways between TiO2and zeolite, which named as ring-form configuration (L) andbridge-form configuration (J) respectively. After the extra-modification of TiO2, the Hproton provided the activity of cracking is transferred from the pore surface of USYzeolite to TiO2cluster.
The DFT method is employed to analyze the influence of different modificationmethods on acidity of USY zeolite. The calculations on the charges of H proton, thedeprotonation energy of USY zeolite and the bond order of H-O bond show that thedeprotonation energy is changed little after the substitution of Al and Si atoms by Tiatoms in framework of USY zeolite, which suggests that there is little influence on theacidity of USY zeolite after the substitution of the framework atoms. The Ti-OHacidic site is formed after the extra-framework modification of TiO2in the USYzeoilte, thus the acidity distribution is changed. By comparing with the Al-OHstructure in unmodified USY zeolite, the changes of H proton decrease, and the deprotonation energy of USY zeolite and the bond order of H-O bond in Ti-OHincrease, which indicates a weaker B acidic strength than Al-OH. Theextra-framework modification of TiO2significantly alters the intensity distribution ofthe USY zeolite acid centers, which might be more suitable for catalytic cracking ofheavy oil.
The performance of TiO2modified USY zeolite in cracking of heavy oil isinvestigated with the DFT method. The results show that the modification of Tireduces the HOMO-LUMO gap value, which indicates a reduction of the difficultiesfor electronic transfer between zeolite and heavy oil model compound. By thecalculation of adsorption geometry and adsorption energies, it is found that Timodification enhances the adsorption of reactant and reduces the bond order of C-Cbond in naphthenic ring, which makes it easier to break up. The activation energy ofinitial cracking reaction of heavy oil model compound is decreased from74.8kcal/molbefore the modification to49.3kcal/mol after the modification.
The Ti modified USY zeolite is prepared by impregnation methods.Temperature-programmed desorption, infrared spectrometric and transmissionelectron microscopy methods are adopted to investigate the structure and acidity of Timodified USY zeolite. The characteristic results of infrared spectroscopy andtransmission electron microscopy show that there exist TiO2nano-clusters in theextra-framwork of USY zeolite, and there is an interaction between Ti atom and Oatom in the framework of zeolite. The results of Pyridine-IR and Pyridine-TPD showthat the distribution of acidic strength is changed because of the TiO2modification.The catalytic cracking activity of Ti modified USY zeolite in the model compound ofheavy oil is also discussed in a fixed bed reactor. The results show that the conversionof tetralin is increased from42.3%on USY zeolite to71.1%on the Ti modified USYzeolite after one hour reactions, i.e. the modification of Ti improves the catalyticcracking activity of USY zeolite.
首先采用分子模拟的方法研究了Ti骨架内改性和TiO2骨架外改性USY型分子筛结构特性和电子特性。Ti原子对USY型分子筛骨架内改性的计算结果表明，Ti原子更容易替换USY型分子筛骨架内的Al原子，Ti原子骨架替换Al原子的替换能为13.9kcal/mol，替换Si原子时最小的替换能为41.3kcal/mol。Ti原子骨架外改性的计算结果表明，TiO2团簇与分子筛间有两种不同的相互作用方式，分别为环状构型（L）和桥状构型（J），且经TiO2骨架外改性后，提供裂化活性的H从USY型分子筛表面转移到了TiO2团簇上。
其次利用密度泛函理论分析不同改性方法对USY型分子筛酸性地调变。改性USY型分子筛中H的电荷、去质子化能以及H-O键的键级计算结果表明，Ti骨架内替换Al原子和Si原子后，去质子化能数值变化不大，即骨架内改性对USY型分子筛酸性影响不明显；TiO2骨架外改性后形成了Ti-OH酸性位，改变了USY型分子筛的酸强度分布。与未改性USY型分子筛的Al-OH相比，Ti-OH中H的电荷减少，USY型分子筛的去质子化能和H-O键的键级增大，即Ti-OH具有比Al-OH弱的B酸性。TiO2骨架外改性较明显地改变了分子筛酸中心的强度分布，可能更适宜催化重油裂化反应。
再次用分子模拟的方法探究TiO2骨架外改性分子筛在重油裂化过程中的催化性能。TiO2骨架外改性USY型分子筛的催化裂化性能计算结果表明，改性降低了USY型分子筛与重油模型化合物间的HOMO-LUMO gap值，减小了电子跃迁的难度，增强了分子筛与重油模型化合物之间的吸附，降低了模型化合物中环烷环C2-C3键的键级，使其更加容易断裂。改性后，重油模型化合物初始裂化反应的活化能由改性前的74.8kcal/mol降至49.3kcal/mol。
最后采用浸渍法制备了Ti改性USY型分子筛，利用场发射透射电子显微镜、红外光谱和程序升温脱附的实验方法，对Ti改性USY型分子筛的结构、酸性进行研究，并设计实验考察了重油模型化合物在改性USY型分子筛上的催化裂化活性。红外光谱和场发射透射电子显微镜的表征结果表明，分子筛骨架外存在TiO2纳米团簇，且Ti原子与分子筛骨架中的O原子发生了相互作用。吡啶-IR和吡啶-TPD的实验结果表明，Ti改性改变了USY型分子筛的酸强度分布。重油模型化合物裂化反应实验结果表明，四氢化萘的转化率由USY型分子筛上的42.3%升高为改性USY型分子筛上的71.1%。Ti改性提高了USY型分子筛的催化裂化活性。
As an efficient catalytic conversion technology of heavy oil and the only way toproduce the clean oil, which can meet the Euro IV standards, the hydrocracking ofheavy oil receives increasingly attentions. Ti modified USY zeolite exhibits higheryield of middle oil and it is favorable to enhance catalyst service life in the heavy oilcracking process. The reaserch on the influence of modification on acidity of carrieras well as the catalytic activity of zeolite in cracking of heavy oil could provide animportant theoretical support for the deisgn and development of new, efficient andlow-cost catalyst. In this paper, molecular simulation combined with experimentalmethods are employed to study the structural characteristics, acidity and the catalyticcracking activity of Ti modified USY zeolite.
The structural characteristics and electronic properties of Ti modified USY zeoliteare investigated by molecular simulation method. The calculation results on Ti atomsubstituted in framework atom of USY zeolite show that the substitution energy of Tiatom to replace Al atom is13.9kcal/mol, whereas the minimum substitution energy ofTi atom to replace Si atom is41.3kcal/mol, which indicates that Ti atom is easier toreplace the Al atom in framework of USY zeolite. The results of TiO2extra-framework modified USY zeolite show that there exist two kinds of interactionways between TiO2and zeolite, which named as ring-form configuration (L) andbridge-form configuration (J) respectively. After the extra-modification of TiO2, the Hproton provided the activity of cracking is transferred from the pore surface of USYzeolite to TiO2cluster.
The DFT method is employed to analyze the influence of different modificationmethods on acidity of USY zeolite. The calculations on the charges of H proton, thedeprotonation energy of USY zeolite and the bond order of H-O bond show that thedeprotonation energy is changed little after the substitution of Al and Si atoms by Tiatoms in framework of USY zeolite, which suggests that there is little influence on theacidity of USY zeolite after the substitution of the framework atoms. The Ti-OHacidic site is formed after the extra-framework modification of TiO2in the USYzeoilte, thus the acidity distribution is changed. By comparing with the Al-OHstructure in unmodified USY zeolite, the changes of H proton decrease, and the deprotonation energy of USY zeolite and the bond order of H-O bond in Ti-OHincrease, which indicates a weaker B acidic strength than Al-OH. Theextra-framework modification of TiO2significantly alters the intensity distribution ofthe USY zeolite acid centers, which might be more suitable for catalytic cracking ofheavy oil.
The performance of TiO2modified USY zeolite in cracking of heavy oil isinvestigated with the DFT method. The results show that the modification of Tireduces the HOMO-LUMO gap value, which indicates a reduction of the difficultiesfor electronic transfer between zeolite and heavy oil model compound. By thecalculation of adsorption geometry and adsorption energies, it is found that Timodification enhances the adsorption of reactant and reduces the bond order of C-Cbond in naphthenic ring, which makes it easier to break up. The activation energy ofinitial cracking reaction of heavy oil model compound is decreased from74.8kcal/molbefore the modification to49.3kcal/mol after the modification.
The Ti modified USY zeolite is prepared by impregnation methods.Temperature-programmed desorption, infrared spectrometric and transmissionelectron microscopy methods are adopted to investigate the structure and acidity of Timodified USY zeolite. The characteristic results of infrared spectroscopy andtransmission electron microscopy show that there exist TiO2nano-clusters in theextra-framwork of USY zeolite, and there is an interaction between Ti atom and Oatom in the framework of zeolite. The results of Pyridine-IR and Pyridine-TPD showthat the distribution of acidic strength is changed because of the TiO2modification.The catalytic cracking activity of Ti modified USY zeolite in the model compound ofheavy oil is also discussed in a fixed bed reactor. The results show that the conversionof tetralin is increased from42.3%on USY zeolite to71.1%on the Ti modified USYzeolite after one hour reactions, i.e. the modification of Ti improves the catalyticcracking activity of USY zeolite.
引文
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