短链烃类在离子交换ZSM-5分子筛上催化转化反应的量子化学研究
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摘要
碳四烃以ZSM-5分子筛为催化剂催化裂解制丙烯和乙烯是增产丙烯的有效方法之一,对解决国内碳四烃富集问题及提高石化企业的效益均具有极其重要的意义。此外,短链烃类尤其是甲烷在分子筛上催化转化为高附加值的有机原料也是解决烃类资源优化利用的重要途径之一。本论文主要利用量子化学的密度泛函方法,采用原子簇模型,细致而深入地研究了C_4烃类在酸性分子筛上的催化裂解反应;分子筛酸性的模拟;短链烯烃在酸性分子筛上的二聚反应;甲烷在离子交换的Ag-ZSM-5和In-ZSM-5分子筛上的催化活化机理;Re-ZSM-5分子筛的水热稳定性及吸附性能。主要结论如下:
1.研究了正丁烷在酸性分子筛上单分子裂解反应。通过研究正丁烷不同序位C原子的解氢反应,廓清了正丁烷在酸性分子筛上解氢反应机理。反应路径以及反应能垒的结果显示正丁烷在分子筛发生的脱氢反应主要发生在β位C原子上。正丁烷在酸性分子筛表面发生催化转化反应的反应得难易程度的顺序为:α位C原子脱氢＞β位C原子脱氢＞第一C-C裂解＞第二C-C裂解。
2.对分子筛5T簇模型的结构变化及去质子能研究发现,通过改变分子筛簇封端Si-H键的键长可以来模拟分子筛酸性变化。随着封端Si-H键长增加,分子筛去质子能降低,分子筛酸性增加,而正锻榇呋呀飧鞣从Φ姆从δ芾菟嬷档汀Ｔ谡⊥榱呀獾乃母龇从χ?第一C-C裂解反应是对分子筛酸性最敏感的反应。应用Bronsted-Polanyi原则得出正丁烷反应能垒与分子筛的去质子能呈线性关系。所得的线性关系可以用来预测未知分子筛上的正丁烷反应的能垒,并且可以仅计算分子筛的去质子能来求得不同酸性情况下正丁烷在分子筛表面的催化反应能垒。
3.研究了1-丁烯在酸性分子筛表面发生单分子催化裂解反应。结果表明,其反应不是通过吸附的丁基烷氧化合物,而是质子化的1-丁烯发生C-C裂解,进而生成丙烯和甲基烷氧化合物。能量计算结果显示1-丁烯要比正丁烷更容易在酸性分子筛上催化裂解。
4.短链烯烃在分子筛上二聚反应的计算结果表明,第二个烯烃分子与第一个烯烃在分子筛上化学吸附的烷氧化合物发生二聚反应。烯烃二聚的反应研究发现,烯烃二聚属于放热反应,其速控步为烯烃分子与烯烃化学吸附生成的烷氧化合物的二聚反应步骤。同时计算结果显示,随着碳链的正常,其反应的活化能垒逐渐降低,其反应也越容易发生。短链烯烃在酸性分子筛上发生催化二聚反应的难易顺序为乙烯＞丙烯＞1-丁烯。能量的计算结果表明了1-丁烯在酸性分子筛上更容易发生双分子裂解反应。
5.研究了甲烷在Ag-ZSM-5和In-ZSM-5分子筛上的催化活化的不同反应路径:“碳正离子”和“烷基”路径。计算结果表明甲烷的C-H键活化主要经由“烷基”路径进行。据此本文提出了甲烷在乙烯存在下Ag-ZSM-5上催化转化的反应机理。甲烷C-H键在Ag~+离子和InO~+离子交换分子筛上催化活化的机理不同,主要是由于两分子筛存在不同的Lewis酸基对。与甲烷在H-ZSM-5分子筛上催化活化相比的结果表明,孤立的额外骨架Ag~+离子和InO~+离子的存在是甲烷能够在Ag-ZSM-5和分子筛上发生催化活化反应的基础,同时也是Ag-ZSM-5和In-ZSM-5良好催化活性的原因。
6.研究了Re-ZSM-5的微观结构、水热稳定性以及烷醇分子的吸附性能。对Re-ZSM-5分子筛的水热稳定性研究表明,在高达823 K时,Re-ZSM-5分子筛仍然保持稳定,ReO_3~+离子并未脱落分子筛骨架,而且分子筛骨架也未坍塌。说明了Re-ZSM-5在高温富水情况的反应条件下,仍然能保持其良好的催化活性。烷醇的吸附研究表明,随着碳链的增长,相应的醇类分子在Re-ZSM-5分子筛上吸附的能量在逐渐下降。
C4 hydrocarbons catalytic cracking over ZSM-5 zeolites is an effective way enchancing propene and ethene production, which is important to utilize C4-riched hydrocarbon and increase the profits of petrochemical industry. In addition, catalytic conversion of light hydrocaron in zeolites, especially methane into valuable raw chemicals, is an important approach to optimize the utilization of hydrocarbon. Serveral reactions were investigated by using density functional theory (DFT) with cluster model in this paper, including the reaction of C4 hydrocarbon catalytic cracking over acidic zolites, the simulation of zeolitic acidity, light olefine dimerizaiton over acidic zeolites, methane conversion over Ag-ZSM-5 and In-ZSM-5 zeolites, and structure, hydrothermal stability and adsorption performance of Re-ZSM-5. The main and important conclusion are summarized as follows.
1. The reaction of n-butane monomolecular cracing over acidic zeolites was investigated. The mechanism of n-butane dehydrogenating over acidic zeolites was revealed by comparing the dehydrogenation at different order C atoms in n-butane. The calculated results show that the dedydrogenation is expected to be perferred atβ-C atoms in n-butane. The reactivity sequence found for n-butane cracking over acidic zeolite is: Secondary cracking > Primary cracking > dehydrogenation atα-C atom > dehydrogenation atβ-C atom.
2. The relation between the acidity and structure of the cluster shows that the acidity effect of the zeolite can be simulated by modifying the peripheral bonds of the cluster for the 5T cluster. With the increase of the length of terminal Si-H bond, the acidity of zeolites will increase and the deprotonation energy will decrease. The reaction barriers of n-butane monomolecular cracking decrease with the increase of zeolitic acidity. In addition, the reaction of primary C-C bond cracking is most sensible to zeolitic acidity. The relationship between reaction barriers and deprotonation energies was deduced by applying Bransted-Polanyi principle. Therefore, from the correlations, the activation barriers could be predicted for the reactions on other zeolites from the calculated deprotonation energy.
3. The reaction of 1-butene monomolecular catalytic cracking over acidic zeolites was investigated in this paper. The results show that the reaction of C-C cracking does not proceed with the protonated 1-butene but with butoxide. Compared with the reaction barriers of n-butane, 1-butene is cracked over acidic zeolites more easily. The reactivity sequence found for light alkene dimerization over acidic zeolite is: 1-butene > propene > ethane.
4. The reactions of light alkene dimerization were investigated in this paper. The results show that the reactions proceed with the dimerization between the second alkene molecule and the first alkene molecule chemsorbed product alkoxide. The reactions of alkene dimerization are exothermic, and the controlled step of reaction is the dimeraztion step. The calculated results of reactions barriers show that the activation barriers decrease with the increase of molecular chain. The reactivity sequence found for light alkene dimerization over acidic zeolite is: 1-butene > propene > ethane. It is found that the reaction of 1-butene bimolecular cracking is easier to occur over acidic zeolites.
5. Two different pathways of methane catalytic activation over Ag-ZSM-5 and In-ZSM-5 were taken into account in this paper: the "carbenium" and the "alkyl" pathways. It is found that the "alkyl" is the preferential reaction pathway for methane catalytic activation over Ag-ZSM-5 and In-ZSM-5. Consequently, the mechanism of methane catalytic conversion in the presence of ethane was proposed in this paper. The mechanism of methane activation over Ag-ZSM-5 and In-ZSM-5 are different because of different Lewis acid-base pairs existing in Ag~+ and InO~+ ion-exchanged ZSM-5. In addition, it is found that the Ag~+ and InO~+ cations play an important role in the methane activation by comparing with the reaction of methane activation over H-ZSM-5.
6. The structure, hydrothermal stability and alkanol adsorption performances of Re-ZSM-5 are investigated in this paper. It is found that the Re-ZSM-5 remain stable and the ReO_3~+ cations do not lost from the framework of zeolites even in the presence of steam in 823 K. As a consequence, the Re-ZSM-5 still remain its catalytic activity at high temperatures and water-rich conditions. The results of alkanol adsorption on Re-ZSM-5 show that the adsorption energies will be decrease with the increase of molecular chain.
1.研究了正丁烷在酸性分子筛上单分子裂解反应。通过研究正丁烷不同序位C原子的解氢反应,廓清了正丁烷在酸性分子筛上解氢反应机理。反应路径以及反应能垒的结果显示正丁烷在分子筛发生的脱氢反应主要发生在β位C原子上。正丁烷在酸性分子筛表面发生催化转化反应的反应得难易程度的顺序为:α位C原子脱氢＞β位C原子脱氢＞第一C-C裂解＞第二C-C裂解。
2.对分子筛5T簇模型的结构变化及去质子能研究发现,通过改变分子筛簇封端Si-H键的键长可以来模拟分子筛酸性变化。随着封端Si-H键长增加,分子筛去质子能降低,分子筛酸性增加,而正锻榇呋呀飧鞣从Φ姆从δ芾菟嬷档汀Ｔ谡⊥榱呀獾乃母龇从χ?第一C-C裂解反应是对分子筛酸性最敏感的反应。应用Bronsted-Polanyi原则得出正丁烷反应能垒与分子筛的去质子能呈线性关系。所得的线性关系可以用来预测未知分子筛上的正丁烷反应的能垒,并且可以仅计算分子筛的去质子能来求得不同酸性情况下正丁烷在分子筛表面的催化反应能垒。
3.研究了1-丁烯在酸性分子筛表面发生单分子催化裂解反应。结果表明,其反应不是通过吸附的丁基烷氧化合物,而是质子化的1-丁烯发生C-C裂解,进而生成丙烯和甲基烷氧化合物。能量计算结果显示1-丁烯要比正丁烷更容易在酸性分子筛上催化裂解。
4.短链烯烃在分子筛上二聚反应的计算结果表明,第二个烯烃分子与第一个烯烃在分子筛上化学吸附的烷氧化合物发生二聚反应。烯烃二聚的反应研究发现,烯烃二聚属于放热反应,其速控步为烯烃分子与烯烃化学吸附生成的烷氧化合物的二聚反应步骤。同时计算结果显示,随着碳链的正常,其反应的活化能垒逐渐降低,其反应也越容易发生。短链烯烃在酸性分子筛上发生催化二聚反应的难易顺序为乙烯＞丙烯＞1-丁烯。能量的计算结果表明了1-丁烯在酸性分子筛上更容易发生双分子裂解反应。
5.研究了甲烷在Ag-ZSM-5和In-ZSM-5分子筛上的催化活化的不同反应路径:“碳正离子”和“烷基”路径。计算结果表明甲烷的C-H键活化主要经由“烷基”路径进行。据此本文提出了甲烷在乙烯存在下Ag-ZSM-5上催化转化的反应机理。甲烷C-H键在Ag~+离子和InO~+离子交换分子筛上催化活化的机理不同,主要是由于两分子筛存在不同的Lewis酸基对。与甲烷在H-ZSM-5分子筛上催化活化相比的结果表明,孤立的额外骨架Ag~+离子和InO~+离子的存在是甲烷能够在Ag-ZSM-5和分子筛上发生催化活化反应的基础,同时也是Ag-ZSM-5和In-ZSM-5良好催化活性的原因。
6.研究了Re-ZSM-5的微观结构、水热稳定性以及烷醇分子的吸附性能。对Re-ZSM-5分子筛的水热稳定性研究表明,在高达823 K时,Re-ZSM-5分子筛仍然保持稳定,ReO_3~+离子并未脱落分子筛骨架,而且分子筛骨架也未坍塌。说明了Re-ZSM-5在高温富水情况的反应条件下,仍然能保持其良好的催化活性。烷醇的吸附研究表明,随着碳链的增长,相应的醇类分子在Re-ZSM-5分子筛上吸附的能量在逐渐下降。
C4 hydrocarbons catalytic cracking over ZSM-5 zeolites is an effective way enchancing propene and ethene production, which is important to utilize C4-riched hydrocarbon and increase the profits of petrochemical industry. In addition, catalytic conversion of light hydrocaron in zeolites, especially methane into valuable raw chemicals, is an important approach to optimize the utilization of hydrocarbon. Serveral reactions were investigated by using density functional theory (DFT) with cluster model in this paper, including the reaction of C4 hydrocarbon catalytic cracking over acidic zolites, the simulation of zeolitic acidity, light olefine dimerizaiton over acidic zeolites, methane conversion over Ag-ZSM-5 and In-ZSM-5 zeolites, and structure, hydrothermal stability and adsorption performance of Re-ZSM-5. The main and important conclusion are summarized as follows.
1. The reaction of n-butane monomolecular cracing over acidic zeolites was investigated. The mechanism of n-butane dehydrogenating over acidic zeolites was revealed by comparing the dehydrogenation at different order C atoms in n-butane. The calculated results show that the dedydrogenation is expected to be perferred atβ-C atoms in n-butane. The reactivity sequence found for n-butane cracking over acidic zeolite is: Secondary cracking > Primary cracking > dehydrogenation atα-C atom > dehydrogenation atβ-C atom.
2. The relation between the acidity and structure of the cluster shows that the acidity effect of the zeolite can be simulated by modifying the peripheral bonds of the cluster for the 5T cluster. With the increase of the length of terminal Si-H bond, the acidity of zeolites will increase and the deprotonation energy will decrease. The reaction barriers of n-butane monomolecular cracking decrease with the increase of zeolitic acidity. In addition, the reaction of primary C-C bond cracking is most sensible to zeolitic acidity. The relationship between reaction barriers and deprotonation energies was deduced by applying Bransted-Polanyi principle. Therefore, from the correlations, the activation barriers could be predicted for the reactions on other zeolites from the calculated deprotonation energy.
3. The reaction of 1-butene monomolecular catalytic cracking over acidic zeolites was investigated in this paper. The results show that the reaction of C-C cracking does not proceed with the protonated 1-butene but with butoxide. Compared with the reaction barriers of n-butane, 1-butene is cracked over acidic zeolites more easily. The reactivity sequence found for light alkene dimerization over acidic zeolite is: 1-butene > propene > ethane.
4. The reactions of light alkene dimerization were investigated in this paper. The results show that the reactions proceed with the dimerization between the second alkene molecule and the first alkene molecule chemsorbed product alkoxide. The reactions of alkene dimerization are exothermic, and the controlled step of reaction is the dimeraztion step. The calculated results of reactions barriers show that the activation barriers decrease with the increase of molecular chain. The reactivity sequence found for light alkene dimerization over acidic zeolite is: 1-butene > propene > ethane. It is found that the reaction of 1-butene bimolecular cracking is easier to occur over acidic zeolites.
5. Two different pathways of methane catalytic activation over Ag-ZSM-5 and In-ZSM-5 were taken into account in this paper: the "carbenium" and the "alkyl" pathways. It is found that the "alkyl" is the preferential reaction pathway for methane catalytic activation over Ag-ZSM-5 and In-ZSM-5. Consequently, the mechanism of methane catalytic conversion in the presence of ethane was proposed in this paper. The mechanism of methane activation over Ag-ZSM-5 and In-ZSM-5 are different because of different Lewis acid-base pairs existing in Ag~+ and InO~+ ion-exchanged ZSM-5. In addition, it is found that the Ag~+ and InO~+ cations play an important role in the methane activation by comparing with the reaction of methane activation over H-ZSM-5.
6. The structure, hydrothermal stability and alkanol adsorption performances of Re-ZSM-5 are investigated in this paper. It is found that the Re-ZSM-5 remain stable and the ReO_3~+ cations do not lost from the framework of zeolites even in the presence of steam in 823 K. As a consequence, the Re-ZSM-5 still remain its catalytic activity at high temperatures and water-rich conditions. The results of alkanol adsorption on Re-ZSM-5 show that the adsorption energies will be decrease with the increase of molecular chain.
引文
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