沸石分子筛孔道中催化反应机理的理论计算研究
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摘要
分子筛催化剂因为环境友好而在石油化学工业中得到了广泛的应用。酸强度和孔道限域效应是分子筛催化科学研究中最根本的问题,其对催化反应机理以及活性的影响,一直以来受到了实验与理论工作者的广泛关注。本论文采用量子化学理论计算的方法研究了固体酸的酸强度性质,以及固体酸的酸强度和孔道限域效应对石油化工中几种重要反应的影响,取的了一些有意义的结果。
(1)酸强度的定量测定是固体酸催化材料表征中最为关键的科学问题之一。我们利用理论计算的方法构建了一系列不同酸强度的固体Br(?)nsted酸和Lewis酸模型,计算了三甲基膦(TMP)探针分子在各酸模型上的吸附行为,并建立了TMP31P化学位移与固体Br(?)nsted和Lewis酸强度之间的定量关系。计算结果表明：TMP31P化学位移可以用来区分固体酸中的弱羟基(氢键吸附,化学位移,-60ppm)和强酸位(质子化TMPH+,化学位移,-2--4ppm)。对于Lewis酸,吸附TMP31P的化学位移与具有相同金属中心的Lewis酸强度(Lewis-TMP结合能)之间存在着良好的线性关系,因此TMP作为探针分子可以用来表征具有相同金属中心的Lewis酸强度。
(2)烷烃活化是石油化工中重要的反应,它涉及到C-H和C-C键的活化与裂解等石油化工中重要的基元反应。在表征固体酸酸强度的基础上,我们进一步研究了酸强度与烷烃活化反应活性之间的定量关系。计算结果表明,甲烷氢交换、丙烷脱氢、裂解反应都随着酸强度的增加而反应活性增加。然而,这几类反应对酸强度的敏感性是不同的：裂解反应对酸强度最为敏感；而氢交换对酸强度最不敏感。反应对酸强度的敏感特性是由其过渡态的离子特性所决定的。
(3)分子筛孔道的择形效应对催化反应的过渡态具有很好的选择性,反应分子尺寸太大或太小都不利于催化反应的进行。甲醇制烯烃的反应(MTO),可以把储量丰富的煤、天然气转化为低碳烯烃,是目前为止,最有可能替代传统石油路线的新工艺。我们利用密度泛函的方法研究了分子筛孔道0.3A的差异对MTO反应中多甲苯碳池物种选择性生成的影响。计算结果显示,在较大孔道的ZSM-12分子筛中,五甲基苯碳正离子的生成具动力学与热力学的优势,是ZSM-12分子筛中MTO反应的重要的活性物种。在只有0.3A差异的ZSM-22分子筛中,多甲苯的异碳甲基化具有动力上的优势,不利于MTO反应中碳池物种的生成。计算结果表明,虽然分子筛孔道只有0.3A的差异却对MTO反应中碳池物种的形成造成巨大的影响,由此看来分子筛的孔道限域效应是制约催化反应过渡态选择性的一种重要的因素。我们的研究将为实际工业中分子筛催化剂的选择提供重要的参考。
(4)低碳烯烃通过聚合可以生成具有更高价值的高碳化合物。通过理论计算的方法我们研究了固体酸的酸强度以及孔道限域效应对烯烃聚合反应机理以及活性的影响。计算结果表明,无论是协同机理还是分步机理,增加酸强度都可以显著地提高烯烃聚合的反应活性。同时计算结果显示,在弱酸催化下,协同机理是主导机理；在强度以及超强酸下,两种机理将共存竞争。
由于分子筛的孔道限域效应对离子性强的过渡态具有很好的稳定性作用,烯烃聚合反应在包含分子筛孔道结构的HZSM-5模型中反应活性显著提高,分步机理转变为主导机理。并且通过对比烯烃聚合反应在三种不同孔道尺寸的分子筛中的活性发现,烯烃聚合反应在与其过渡态尺寸相当的ZSM-5与ZSM-22中反应活性最高。
(5)环己酮肟通过贝克曼重排反应所生成的ε-己内酰胺,是工业中合成尼龙的重要原料。本文中利用理论计算的方法系统地研究了固体酸的酸强度以及分子筛的孔道限域效应对贝克曼重排反应机理以及活性的影响。研究结果显示,酸强度与孔道限域效应是影响贝克曼重排反应的两个重要的因素。在孤立的酸模型下,随着酸强度的增加贝克曼重排反应的活性逐渐增加,当达到中强酸时活性最高；然后继续增加酸强度反应活性将降低。这主要是由于酸强度可以改变贝克曼重排反应的决速步骤所引起的。
当反应在分子筛孔道内进行时,由于孔道限域效应的影响,反应与强酸下相似：1,2-H迁移是速率决定步骤,弱酸更有利于反应的进行；然而当孔道限域效应不明显时,重排反应是决速步骤,增加酸强度更有利于反应的进行。但是无论孔道限域效应是否明显,贝克曼重排反应在分子筛孔道中都将表现出比孤立模型下更强的反应活性。
本文中我们用理论计算的方法构建了固体酸酸强度定量表征的标尺,并在此基础上建立了固体酸的酸强度以及孔道限域效应与石油化工中几类典型反应之间的定量关系。这些研究成果将为实际的石油化工中固体催化剂的设计、修饰与应用提供了一定的理论参考。
Zeolites have been applied extensively in the petrochemical industry due to their environmentally friendly properties. The acidity and pore confinement effect are key subjects in the zeolite science, which have great influence on the mechanisms and activities of acid-catalyzed reactions and have received extensive attentions from experimental and theoretical aspects. In this work, the quantum chemical calculations are applied to explore the acid strength of the solid acid catalysts, the influence of acid strength and pore confinement effect on several important reactions, and some meaningful results are obtained.
(1) Adsoption of basic molecules is one of the widely used methods to character acid strength of solid acids. We theoretically built a series of Br(?)nsted and Lewis acid models with different acid strengths, and investigate the adsorptions of TMP on these Br(?)nsted and Lewis models, in order to elucidate the relationship between31P chemical shift and the strengths of these acid models. Based on the calculational result, it is found that31P chemical shifts can be used to discern the hydrogen-bonded TMP…H complex and the TMPH+adducts. For the TMP-Lewis acid complex, a linear correlation between the calculated31P chemical shifts and corresponding binding energies was observed for the B-, A1-, and Ti-containing Lewis acids, respectively, indicating the feasibility of using the31P chemical shift of adsorbed TMP as a scale for Lewis acidic strength.
(2) Alkane activations include C-H and C-C bond activation and dissociation, which are important elementary reactions in the petrochemical industry.Based on the quantitative characterization of the solid acid strengths; we investigated the influence of Br(?)nsted acid strength on the reactivities of alkane activations by density functional theory (DFT) calculations. On the basis of the calculated energy barriers and rate coefficients, it's demonstrated that stronger acidity could improve the reactivity of all the reactions studied. However, the sensitivity of the reaction activities to acid strengths is different. The propane cracking reaction is the most sensitive reaction, and the rate can be considerably improved by increasing acid strength; while methane hydrogen exchange is least sensitive to acid strength. It's also demonstrated that such a sensitivity relationship could be closely related to the ionic character of the transition state. Compared to the other reactions, the transition state of propane cracking holds the most net charge.
(3) It is well known that the dimensions of zeolite pores strongly control the reaction activity and selectivity in the zeolite catalysts. The methnol-to-olefines (MTO) process is one of the most successful non-petrochemical routes for production of light olefins from abundant resources of natural gas or coal. The influence of0.3A difference in the zeolite pore sizes on the generation of polymethylbenzenium cation, which is an important activated intermediates in the hydrocarbon-pool (HCP) species during the MTO reaction, has been systematically explored by DFT calculations. Base on the calculational results, the formation of pentamethylbenzenium cation was favered in the larger channel of ZSM-12zeolite from both kinetic and thermodynamic points of view and the pentamethylbenzenium cation would be the active HCP specie in the MTO reaction. However, for the HZSM-22zeolite with a0.3A smaller pore structure, the methylation on C-H sites of polymethylbenzene was selectively occurred by kinetic control. Therefore, it is demonstrated that the zeolite pore structure makes a dramatic influence on the transition state selectivity in the confined zeolite pore. Our results may provide a theoretical guide for the rational design of zeolite catalysts for MTO reaction.
(4) Dimerization of lower alkenes to form higher hydrocarbons is one of available routes for the production of high octane number gasoline. The influence of both Bransted acid strength and pore confinement effect on ethylene dimerization reaction has been systematically studied by DFT calculations. It is demonstrated that the reactivity of ethylene dimerization reaction can be significantly enhanced by increasing acid strength no matter which mechanism is considered, while on the basis of activated barriers, the concerted mechanism is preferred on weak acids and two mechanisms are competitive when the acid strength increases to medium-strong acid.
Due to the pore confinement effect that can effectively stabilize the ionic transition states of the dimerization reaction, the activity of the dimerization reaction is considerably improved inside the zeolite pore and the step-wise mechanism turns to be the preferable route. Additionally, on the basis of the systematic investigations on the alkene dimerization reactions over zeolites with varying pore sizes (such as ZSM-22, ZSM-5and SSZ-13), it is demonstrated that ZSM-22and ZSM-5zeolite are effective catalysts for the ethylene dimerization. The present results might provide a theoretical guide for the design, modification, and application of solid acid catalysts in the petrochemical industry.
(5) The Beckmann rearrangement reaction of cyclohexanone oxime is an important industrial reaction for the production of ε-caprolactam which is a valuable compound for the manufacture of nylon fibers. The influence of acid strength and pore confinement effect on Beckmann rearrangement reaction has been systematically studied by DFT calculations. It is revealed that acidity and pore confinement effect are two main factors that affect the Beckmann rearrangement reaction. On the isolated models, the rearrangement is rate-determining step and increasing acid strength can effectively improve the reactivity. When the acid strength exceeds the medium strong acidity, the rate-determining step alters to1,2-H shift step, and the reaction activity decreases with increasing the acid strength.
In zeolite pore, the effective pore confinement effect results in rate-determining step alters to1,2-H shift step, and decreasing acid strength improves the reactivity; for the smaller reactant, the inadequately confinement effect makes rearrangement step is rate-determining step and increasing acidity enhances the reaction activity. However, under any conditions, the reaction activity could be improved obviously inside zeolite pore.
In this work, the quantitative characterization of the solid acid strengths has been established, and on this basis, the quantitive relationships between both acid strength and pore confinement effect of the solid acid catalysts and some important reactions in petrochemical industries were established by DFT calculations. Our results may provide a theoretical guide for the design, modification, and applications of solid acid catalysts in the petrochemical industry.
(1)酸强度的定量测定是固体酸催化材料表征中最为关键的科学问题之一。我们利用理论计算的方法构建了一系列不同酸强度的固体Br(?)nsted酸和Lewis酸模型,计算了三甲基膦(TMP)探针分子在各酸模型上的吸附行为,并建立了TMP31P化学位移与固体Br(?)nsted和Lewis酸强度之间的定量关系。计算结果表明：TMP31P化学位移可以用来区分固体酸中的弱羟基(氢键吸附,化学位移,-60ppm)和强酸位(质子化TMPH+,化学位移,-2--4ppm)。对于Lewis酸,吸附TMP31P的化学位移与具有相同金属中心的Lewis酸强度(Lewis-TMP结合能)之间存在着良好的线性关系,因此TMP作为探针分子可以用来表征具有相同金属中心的Lewis酸强度。
(2)烷烃活化是石油化工中重要的反应,它涉及到C-H和C-C键的活化与裂解等石油化工中重要的基元反应。在表征固体酸酸强度的基础上,我们进一步研究了酸强度与烷烃活化反应活性之间的定量关系。计算结果表明,甲烷氢交换、丙烷脱氢、裂解反应都随着酸强度的增加而反应活性增加。然而,这几类反应对酸强度的敏感性是不同的：裂解反应对酸强度最为敏感；而氢交换对酸强度最不敏感。反应对酸强度的敏感特性是由其过渡态的离子特性所决定的。
(3)分子筛孔道的择形效应对催化反应的过渡态具有很好的选择性,反应分子尺寸太大或太小都不利于催化反应的进行。甲醇制烯烃的反应(MTO),可以把储量丰富的煤、天然气转化为低碳烯烃,是目前为止,最有可能替代传统石油路线的新工艺。我们利用密度泛函的方法研究了分子筛孔道0.3A的差异对MTO反应中多甲苯碳池物种选择性生成的影响。计算结果显示,在较大孔道的ZSM-12分子筛中,五甲基苯碳正离子的生成具动力学与热力学的优势,是ZSM-12分子筛中MTO反应的重要的活性物种。在只有0.3A差异的ZSM-22分子筛中,多甲苯的异碳甲基化具有动力上的优势,不利于MTO反应中碳池物种的生成。计算结果表明,虽然分子筛孔道只有0.3A的差异却对MTO反应中碳池物种的形成造成巨大的影响,由此看来分子筛的孔道限域效应是制约催化反应过渡态选择性的一种重要的因素。我们的研究将为实际工业中分子筛催化剂的选择提供重要的参考。
(4)低碳烯烃通过聚合可以生成具有更高价值的高碳化合物。通过理论计算的方法我们研究了固体酸的酸强度以及孔道限域效应对烯烃聚合反应机理以及活性的影响。计算结果表明,无论是协同机理还是分步机理,增加酸强度都可以显著地提高烯烃聚合的反应活性。同时计算结果显示,在弱酸催化下,协同机理是主导机理；在强度以及超强酸下,两种机理将共存竞争。
由于分子筛的孔道限域效应对离子性强的过渡态具有很好的稳定性作用,烯烃聚合反应在包含分子筛孔道结构的HZSM-5模型中反应活性显著提高,分步机理转变为主导机理。并且通过对比烯烃聚合反应在三种不同孔道尺寸的分子筛中的活性发现,烯烃聚合反应在与其过渡态尺寸相当的ZSM-5与ZSM-22中反应活性最高。
(5)环己酮肟通过贝克曼重排反应所生成的ε-己内酰胺,是工业中合成尼龙的重要原料。本文中利用理论计算的方法系统地研究了固体酸的酸强度以及分子筛的孔道限域效应对贝克曼重排反应机理以及活性的影响。研究结果显示,酸强度与孔道限域效应是影响贝克曼重排反应的两个重要的因素。在孤立的酸模型下,随着酸强度的增加贝克曼重排反应的活性逐渐增加,当达到中强酸时活性最高；然后继续增加酸强度反应活性将降低。这主要是由于酸强度可以改变贝克曼重排反应的决速步骤所引起的。
当反应在分子筛孔道内进行时,由于孔道限域效应的影响,反应与强酸下相似：1,2-H迁移是速率决定步骤,弱酸更有利于反应的进行；然而当孔道限域效应不明显时,重排反应是决速步骤,增加酸强度更有利于反应的进行。但是无论孔道限域效应是否明显,贝克曼重排反应在分子筛孔道中都将表现出比孤立模型下更强的反应活性。
本文中我们用理论计算的方法构建了固体酸酸强度定量表征的标尺,并在此基础上建立了固体酸的酸强度以及孔道限域效应与石油化工中几类典型反应之间的定量关系。这些研究成果将为实际的石油化工中固体催化剂的设计、修饰与应用提供了一定的理论参考。
Zeolites have been applied extensively in the petrochemical industry due to their environmentally friendly properties. The acidity and pore confinement effect are key subjects in the zeolite science, which have great influence on the mechanisms and activities of acid-catalyzed reactions and have received extensive attentions from experimental and theoretical aspects. In this work, the quantum chemical calculations are applied to explore the acid strength of the solid acid catalysts, the influence of acid strength and pore confinement effect on several important reactions, and some meaningful results are obtained.
(1) Adsoption of basic molecules is one of the widely used methods to character acid strength of solid acids. We theoretically built a series of Br(?)nsted and Lewis acid models with different acid strengths, and investigate the adsorptions of TMP on these Br(?)nsted and Lewis models, in order to elucidate the relationship between31P chemical shift and the strengths of these acid models. Based on the calculational result, it is found that31P chemical shifts can be used to discern the hydrogen-bonded TMP…H complex and the TMPH+adducts. For the TMP-Lewis acid complex, a linear correlation between the calculated31P chemical shifts and corresponding binding energies was observed for the B-, A1-, and Ti-containing Lewis acids, respectively, indicating the feasibility of using the31P chemical shift of adsorbed TMP as a scale for Lewis acidic strength.
(2) Alkane activations include C-H and C-C bond activation and dissociation, which are important elementary reactions in the petrochemical industry.Based on the quantitative characterization of the solid acid strengths; we investigated the influence of Br(?)nsted acid strength on the reactivities of alkane activations by density functional theory (DFT) calculations. On the basis of the calculated energy barriers and rate coefficients, it's demonstrated that stronger acidity could improve the reactivity of all the reactions studied. However, the sensitivity of the reaction activities to acid strengths is different. The propane cracking reaction is the most sensitive reaction, and the rate can be considerably improved by increasing acid strength; while methane hydrogen exchange is least sensitive to acid strength. It's also demonstrated that such a sensitivity relationship could be closely related to the ionic character of the transition state. Compared to the other reactions, the transition state of propane cracking holds the most net charge.
(3) It is well known that the dimensions of zeolite pores strongly control the reaction activity and selectivity in the zeolite catalysts. The methnol-to-olefines (MTO) process is one of the most successful non-petrochemical routes for production of light olefins from abundant resources of natural gas or coal. The influence of0.3A difference in the zeolite pore sizes on the generation of polymethylbenzenium cation, which is an important activated intermediates in the hydrocarbon-pool (HCP) species during the MTO reaction, has been systematically explored by DFT calculations. Base on the calculational results, the formation of pentamethylbenzenium cation was favered in the larger channel of ZSM-12zeolite from both kinetic and thermodynamic points of view and the pentamethylbenzenium cation would be the active HCP specie in the MTO reaction. However, for the HZSM-22zeolite with a0.3A smaller pore structure, the methylation on C-H sites of polymethylbenzene was selectively occurred by kinetic control. Therefore, it is demonstrated that the zeolite pore structure makes a dramatic influence on the transition state selectivity in the confined zeolite pore. Our results may provide a theoretical guide for the rational design of zeolite catalysts for MTO reaction.
(4) Dimerization of lower alkenes to form higher hydrocarbons is one of available routes for the production of high octane number gasoline. The influence of both Bransted acid strength and pore confinement effect on ethylene dimerization reaction has been systematically studied by DFT calculations. It is demonstrated that the reactivity of ethylene dimerization reaction can be significantly enhanced by increasing acid strength no matter which mechanism is considered, while on the basis of activated barriers, the concerted mechanism is preferred on weak acids and two mechanisms are competitive when the acid strength increases to medium-strong acid.
Due to the pore confinement effect that can effectively stabilize the ionic transition states of the dimerization reaction, the activity of the dimerization reaction is considerably improved inside the zeolite pore and the step-wise mechanism turns to be the preferable route. Additionally, on the basis of the systematic investigations on the alkene dimerization reactions over zeolites with varying pore sizes (such as ZSM-22, ZSM-5and SSZ-13), it is demonstrated that ZSM-22and ZSM-5zeolite are effective catalysts for the ethylene dimerization. The present results might provide a theoretical guide for the design, modification, and application of solid acid catalysts in the petrochemical industry.
(5) The Beckmann rearrangement reaction of cyclohexanone oxime is an important industrial reaction for the production of ε-caprolactam which is a valuable compound for the manufacture of nylon fibers. The influence of acid strength and pore confinement effect on Beckmann rearrangement reaction has been systematically studied by DFT calculations. It is revealed that acidity and pore confinement effect are two main factors that affect the Beckmann rearrangement reaction. On the isolated models, the rearrangement is rate-determining step and increasing acid strength can effectively improve the reactivity. When the acid strength exceeds the medium strong acidity, the rate-determining step alters to1,2-H shift step, and the reaction activity decreases with increasing the acid strength.
In zeolite pore, the effective pore confinement effect results in rate-determining step alters to1,2-H shift step, and decreasing acid strength improves the reactivity; for the smaller reactant, the inadequately confinement effect makes rearrangement step is rate-determining step and increasing acidity enhances the reaction activity. However, under any conditions, the reaction activity could be improved obviously inside zeolite pore.
In this work, the quantitative characterization of the solid acid strengths has been established, and on this basis, the quantitive relationships between both acid strength and pore confinement effect of the solid acid catalysts and some important reactions in petrochemical industries were established by DFT calculations. Our results may provide a theoretical guide for the design, modification, and applications of solid acid catalysts in the petrochemical industry.
引文
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