金属改性ZSM-5分子筛催化性能的量子化学研究
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摘要
ZSM-5分子筛是烯烃裂解和异构化反应等石油化工过程中重要的择形催化剂,对于提高石化行业经济效益具有举足轻重的作用。本论文主要是利用密度泛函理论的方法,采用原子簇模型系统地研究了银离子和镧离子改性的ZSM-5分子筛的微观结构及吸附、催化性能。主要结论如下：
1、研究了小分子物质(CO和H2O)在Ag-ZSM-5分子筛上的吸附稳定性和红外振动频率。NBO电荷的计算结果表明,当CO分子在Ag-ZSM-5分子筛表面发生吸附时,电子主要是由CO分子向银离子转移从而形成σ-键的作用,同时银离子的d-电子对CO分子的π*轨道具有反馈作用。单个CO分子吸附和两个CO分子共吸附时的自由能变分别为-5.55kcal／mol和6.52kcal／mol,这表明在室温条件下Ag+(CO)2复合物是不稳定的。当一个CO分子吸附在银离子上时,C-O的伸缩振动频率为2211cm-1,与实验结果十分吻合。在Ag+(CO)2复合物体系中,计算所得的C-O对称和反对称振动频率分别为2231 cm-1和2205 cm-1。而在CO-Ag-ZSM-5-H2O复合物中C-O的伸缩振动频率偏移到2199cm-1,O-H的对称和反对称伸缩振动频率分别为3390cm-1和3869cm-1。H2O分子吸附时的自由能变为-6.58kcal/mol,这就表明CO-Ag-ZSM-5-H2O复合物在室温条件下比较稳定。
2、运用密度泛函理论研究了镧离子改性的ZSM-5分子筛结构,酸性和稳定性以及1-丁烯加氢活化反应机理。通过计算表明,随着镧离子的引入酸性位酸性轻微降低。在修饰后分子筛体系中,温度达到650K时体系仍然十分稳定。通过对计算结果红外频率的分析发现,在La-ZSM-5分子筛体系中O-H的伸缩振动频率为3758cm-1,而在H-ZSM-5分子筛中O-H的伸缩振动频率为3646cm-1。详细考察了丁烯活化的碳正离子反应路径。活化势垒为42.93kcal／mol。在La-ZSM-5分子筛体系中丁烯活化反应机理与在H-ZSM-5分子筛体系中的不同不经过稳定的π吸附过程而直接发生氢质子的转移生成碳正离子。
ZSM-5 zeolite is a very important shape selective catalyst in petrochemical industry, such as:olefin cracking and isomerization. And it is very important to increase the profits of petrochemical industry. In this thesis, the structure, adsorption and catalytic performance of Ag-ZSM-5, La-ZSM-5 zeolites were investigated by using density functional theory (DFT) with cluster model. The main conclusions are summarized as follows:
1、The Infrared spectra and stability of CO and H2O sorption over Ag-exchanged ZSM-5 zeolite were investigated by using density function theory (DFT). The changes of NBO charge show that the electron transfers from CO molecule to the Ag+ cation to form an a-bond, and accompanies with the back donation of d-electrons from Ag+ cation to the CO (π*) orbital as one and two CO molecules are adsorbed on Ag-ZSM-5. The free energy changes△G,-5.55kcal/mol and 6.52kcal/mol for one and two CO molecules, illustrated that the Ag+ (CO)2 complex is unstable at the room temperature. The vibration frequency of C-O stretching of one CO molecule bonded to Ag+ ion at 2211cm-1 is in good agreement with the experimental results. The calculated C-O symmetric and antisymmetric stretching frequencies in the Ag+(CO)2 complex are shifted to 2231 and 2205cm-1 when the second CO molecule is adsorbed. The calculated C-O stretch frequency in CO-Ag-ZSM-5-H2O complex shifts to 2199cm-1, the symmetric and antisymmetric O-H stretching frequencies are 3390cm-1 and 3869cm-1 respectively. The Gibbs free energy change (△GH2O) is-6.58kcal/mol as the H2O molecule adsorbed on CO-Ag-ZSM-5 complex at 298K. The results show that CO-Ag-ZSM-5-H2O complex is more stable at room temperature.
2、The structure, acidity and stability of lanthanum species of modified zeolites have been investigated by using the density functional theory. The mechanism of 1-butene activation has also been studied with the effect of the channel wall in the zeolites. The acidity of acidic site slightly decreases when the lanthanum ions are introduced. The lanthanum species are very stable in modified zeolites even at the temperature of 650K. The average frequency of the O-H stretching in lanthanum species is 3758 cm-1, and the frequency of the O-H stretching in H-ZSM-5 is 3646 cm-1. The reaction path of more stable carbenium formation is considered. The activation barrier is 42.93 kcal/mol. There is noπ-complex presented in the adsorption states and the reaction mechanism is different from the catalytic cracking reactions on H-ZSM-5 zeolites.
1、研究了小分子物质(CO和H2O)在Ag-ZSM-5分子筛上的吸附稳定性和红外振动频率。NBO电荷的计算结果表明,当CO分子在Ag-ZSM-5分子筛表面发生吸附时,电子主要是由CO分子向银离子转移从而形成σ-键的作用,同时银离子的d-电子对CO分子的π*轨道具有反馈作用。单个CO分子吸附和两个CO分子共吸附时的自由能变分别为-5.55kcal／mol和6.52kcal／mol,这表明在室温条件下Ag+(CO)2复合物是不稳定的。当一个CO分子吸附在银离子上时,C-O的伸缩振动频率为2211cm-1,与实验结果十分吻合。在Ag+(CO)2复合物体系中,计算所得的C-O对称和反对称振动频率分别为2231 cm-1和2205 cm-1。而在CO-Ag-ZSM-5-H2O复合物中C-O的伸缩振动频率偏移到2199cm-1,O-H的对称和反对称伸缩振动频率分别为3390cm-1和3869cm-1。H2O分子吸附时的自由能变为-6.58kcal/mol,这就表明CO-Ag-ZSM-5-H2O复合物在室温条件下比较稳定。
2、运用密度泛函理论研究了镧离子改性的ZSM-5分子筛结构,酸性和稳定性以及1-丁烯加氢活化反应机理。通过计算表明,随着镧离子的引入酸性位酸性轻微降低。在修饰后分子筛体系中,温度达到650K时体系仍然十分稳定。通过对计算结果红外频率的分析发现,在La-ZSM-5分子筛体系中O-H的伸缩振动频率为3758cm-1,而在H-ZSM-5分子筛中O-H的伸缩振动频率为3646cm-1。详细考察了丁烯活化的碳正离子反应路径。活化势垒为42.93kcal／mol。在La-ZSM-5分子筛体系中丁烯活化反应机理与在H-ZSM-5分子筛体系中的不同不经过稳定的π吸附过程而直接发生氢质子的转移生成碳正离子。
ZSM-5 zeolite is a very important shape selective catalyst in petrochemical industry, such as:olefin cracking and isomerization. And it is very important to increase the profits of petrochemical industry. In this thesis, the structure, adsorption and catalytic performance of Ag-ZSM-5, La-ZSM-5 zeolites were investigated by using density functional theory (DFT) with cluster model. The main conclusions are summarized as follows:
1、The Infrared spectra and stability of CO and H2O sorption over Ag-exchanged ZSM-5 zeolite were investigated by using density function theory (DFT). The changes of NBO charge show that the electron transfers from CO molecule to the Ag+ cation to form an a-bond, and accompanies with the back donation of d-electrons from Ag+ cation to the CO (π*) orbital as one and two CO molecules are adsorbed on Ag-ZSM-5. The free energy changes△G,-5.55kcal/mol and 6.52kcal/mol for one and two CO molecules, illustrated that the Ag+ (CO)2 complex is unstable at the room temperature. The vibration frequency of C-O stretching of one CO molecule bonded to Ag+ ion at 2211cm-1 is in good agreement with the experimental results. The calculated C-O symmetric and antisymmetric stretching frequencies in the Ag+(CO)2 complex are shifted to 2231 and 2205cm-1 when the second CO molecule is adsorbed. The calculated C-O stretch frequency in CO-Ag-ZSM-5-H2O complex shifts to 2199cm-1, the symmetric and antisymmetric O-H stretching frequencies are 3390cm-1 and 3869cm-1 respectively. The Gibbs free energy change (△GH2O) is-6.58kcal/mol as the H2O molecule adsorbed on CO-Ag-ZSM-5 complex at 298K. The results show that CO-Ag-ZSM-5-H2O complex is more stable at room temperature.
2、The structure, acidity and stability of lanthanum species of modified zeolites have been investigated by using the density functional theory. The mechanism of 1-butene activation has also been studied with the effect of the channel wall in the zeolites. The acidity of acidic site slightly decreases when the lanthanum ions are introduced. The lanthanum species are very stable in modified zeolites even at the temperature of 650K. The average frequency of the O-H stretching in lanthanum species is 3758 cm-1, and the frequency of the O-H stretching in H-ZSM-5 is 3646 cm-1. The reaction path of more stable carbenium formation is considered. The activation barrier is 42.93 kcal/mol. There is noπ-complex presented in the adsorption states and the reaction mechanism is different from the catalytic cracking reactions on H-ZSM-5 zeolites.
引文
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