新型丙烷选择氧化催化剂制备、表征、反应及相关研究
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摘要
自Mobile公司1992年报道MCM-41介孔分子筛以来，越来越多的介孔材料相继得到成功合成，而如何应用这些新材料又给我们提出了更多的挑战。根据国际纯粹与应用化学联合会(IUPAC)的定义，介孔的尺度在2～50nm，属于纳米科学的范畴，因此介孔材料也具有“纳米特性”。在催化方面，这种“特性”表现为更高的活性和选择性。
近年来非硅介孔材料越来越得到了人们的重视，其中介孔氧化铝是其中的一个研究热点，虽然有文献报道可合成具有规则孔道结构的纯氧化铝介孔材料，但多方面的研究表明具有无规则(蠕虫状)孔道结构的介孔氧化铝材料具有更好的催化活性。本文以无规则孔道结构的介孔氧化铝为基础，探索若干新型介孔纳米催化剂的合成、表征及其在丙烷选择氧化反应中的活性，同时注重纳米功能材料的合成以及理论方法对催化剂活性组分的研究。
我们以硬脂酸为模板剂、仲丁醇铝为铝源合成了介孔氧化铝材料，并在其中引入P-Mo-V、Mg-V和Nb-V等活性组分。表征结果说明，通过共合成法制备的催化剂是具有无规则的介孔孔道结构，活性组份进入介孔氧化铝骨架，相对于纯介孔氧化铝其孔径分布较宽。~(27)Al MAS NMR研究显示共合成的催化剂除存在六配位和四配位铝外，还具有五配位铝，并且五配位铝的含量与所引入的活性组分的含量有关。由于共合成催化剂结构上与浸渍样品存在差异，使得它们的反应活性不同。共合成P-Mo-V-Al-O催化剂丙烷转化率较高；Mg-V-Al-O催化剂中，共合成样品的反应活性与Mg／V比例及含量均存在关系，Mg与丙烯的选择性有较大关系；而Nb-V-Al-O催化剂中，浸渍样品的反应效果优于共合成样品。所有的催化反应产物都有丙酮存在，从机理上讲应该是经历一个异丙醇中间体的过程。相对而言，P-Mo-V-Al-O催化剂有较高的丙酮选择性，丙酮选择性与活性组分的含量有关。在550℃，空速4800 mL·g~(-1)·h~(-1)，C_3H_8／O_2=1.0／0.9的反应条件下样品PMoV-Al-C4的丙酮收率最高，为7.2％，丙酮的选择性为25.7％。在同样的反应条件下，Mg-V-Al-O催化剂中MgV-Al-C4的丙烯选择性最高，为77.4％，丙烷转化率为13.3％。
我们采用“双溶剂”法，将Zn／Fe摩尔比为1／2的硝酸盐水溶液引入到SBA-15的孔道中，经后处理后得到尖晶石相的ZnFe_2O_4纳米线。600℃焙烧后出现尖晶石相，但较慢的升温速率和高的焙烧温度有利于提高纳米线的晶化程度，完好的尖晶石相焙烧温度应在900℃以上。磁性表征结果显示，所合成的尖晶石相ZnFe_2O_4纳米线具有超顺磁性。“双溶剂”法可以定量将前驱体引入到硬模板的孔道内，并在后处理过程中保持其组分的恒定，因此可通过不同的硬模板，应用于尺度和形状可控的多组分金属氧化物纳米材料的制备。
我们运用Gaussian软件对十聚钨阴离子([W_(10)O_(32)]~(4-))进行了理论计算，采用流行的杂化泛函B3LYP及混合基组方法优化了几何参数，通过振动分析得到了体系的红外及拉曼光谱。含时方法的发展使得我们可以研究体系的激发能，从而获得体系的紫外—可见光谱。对体系的价键采用了NBO和Mayer两种方法分析。NMR技术是多酸化学研究中的一个重要手段，我们利用GIAO模型模拟了体系的~(183)W和~(17)O的NMR，结果显示通过线性校正后，~(183)W化学位移的计算结果，可对实验结果进行定性判断。~(17)O的化学位移有20～40 ppm的过高估计在此计算的基础上我们考虑[W_(10)O_(32)]~(4-)的单电子、双电子还原及氧化，对相关结果进行了对比。结果显示溶剂化效应对十聚钨酸根阴离子体系的相对稳定性有一定影响，溶剂的极性越大体系获得的稳定化能越大，体系的负电荷数越大所获得的稳定化能也越大。
PMoV杂多酸是一类重要的多酸，目前在催化方面有不少的应用，因为它们含有普遍认为具有较好催化活性的Mo、V原子。采用前述的类似的方法对PMoV杂多阴离子进行了探讨。PMoV杂多酸是由于V取代具有Keggin型结构的[PMo_(12)O_(40)]~(3-)的杂多阴离子中的Mo而得的，由于V的取代位置不同，[PMo_(10)V_2O_(40)]~(5-)具有5种几何异构体，这为实验所证实。我们的计算结果也得到了5种异构体的稳定构象，并且发现相对稳定顺序为：Mo_(10)V_(2~-)E＞Mo_(10)V_(2~-)C＞Mo_(10)V_(2~-)D＞Mo_(10)V_(2~-)A>＞Mo_(10)V_(2~-)B。
In this thesis the research was focused on the selective oxidation of propane on mesoporous alumina based metal oxide catalysts, the exploration of novel methods for the preparation of nano metal oxide materials, and the theoretical study on polyanions.
Mesoporous alumina was used as the support of catalysts. Three kinds of catalysts containing P-Mo-V, Mg-V, and Nb-V were prepared by both impregnation and co-synthesis methods. P-Mo-V, Mg-V, and Nb-V were introduced into the frame of mesoporous alumina by co-synthesis methods. The co-synthesized samples have disordered pores with wide pore distribution. 5-coordinated Al exists in the co-synthesized samples proved by the ~(27)A1 MAS NMR technique. The amount of 5-coordinated Al species is related to the amount of P-Mo-V, Mg-V, and Nb-V. In contrast there are only 4- and 6-coordinated Al species in impregnated samples, meso-Al_2O_3, and γ-Al_2O_3. The effects of space velocity, propane/oxygen ratio, reaction temperature, and contents of active constituent were explored. The results showed that co-synthesized P-Mo-V-Al-O catalysts have higher conversion of propane, higher selectivity of acetone, but lower selectivity of propene. Both the ratio and amount of Mg/V in co-synthesized catalysts influence the activity of Mg-V-Al-O catalysts. However, the impregnated Nb-V-Al-O catalysts has better reaction results than the related co-synthesized ones. The reaction looks like through the [CH_3CH(OH)CH_3] intermediate, because acetone was detected in the products. PMoV-Al-C4 has the highest yield of acetone (7.4%) with reaction temperature of 550 ℃, space velocity of 4800 mL·g~（-1）·h~（-1） and C_3H_8/O_2 ratio of 1.0/0.9. With the same reaction condition, MgV-A1-C4 had the highest selectivity of propene (77.4%).
Zinc and iron nitrates with molar ratio of 1:2 were introduced into mesoporous silica host SBA-15 via a "two-solvent" route. The thermal decomposition of the precursors inside SBA-15 and the formation of spinel phase were monitored by X-ray diffraction, thermogravimetric and differential thermal analysis. The one-dimensional nanostructured spinel zinc ferrite in mesopores and pure spinel ZnFe_2O_4 nanowires, obtained through complete removal of the silica template with aqueous NaOH solution, were confirmed by TEM. The nanowires exhibited superparamagnetism at room temperature, whereas the bulk spinel ZnFe_2O_4 showed weak paramagnetism. The method may be extended to prepare nano metal oxides with defined compositions.
Density functional method was employed to study geometry, bonds, valances, MEP, NMR, etc. of ployanions [W_(10)O_(32)]~(n-) and [PMo_(10)V_2O_(40)]~(5-). Bridged oxygen (O_b) was proved to be the active site in ployanions from MEP and other information. Solvation had some effects to the stability of [W_(10)O_(32)]~(n-). The more polarity of solvent, the higher stable energy was obtained. The more negative charge of [W_(10)O~(32)]~(n-), the more stable energy was obtained. The order of the stability is: Mo_(10)V_2-E > Mo_(10)V_2-C > Mo_(10)V_2-D > Mo_(10)V_2-A > Mo_(10)V_2-B. The results also showed the calculations of NMR are successful.
近年来非硅介孔材料越来越得到了人们的重视，其中介孔氧化铝是其中的一个研究热点，虽然有文献报道可合成具有规则孔道结构的纯氧化铝介孔材料，但多方面的研究表明具有无规则(蠕虫状)孔道结构的介孔氧化铝材料具有更好的催化活性。本文以无规则孔道结构的介孔氧化铝为基础，探索若干新型介孔纳米催化剂的合成、表征及其在丙烷选择氧化反应中的活性，同时注重纳米功能材料的合成以及理论方法对催化剂活性组分的研究。
我们以硬脂酸为模板剂、仲丁醇铝为铝源合成了介孔氧化铝材料，并在其中引入P-Mo-V、Mg-V和Nb-V等活性组分。表征结果说明，通过共合成法制备的催化剂是具有无规则的介孔孔道结构，活性组份进入介孔氧化铝骨架，相对于纯介孔氧化铝其孔径分布较宽。~(27)Al MAS NMR研究显示共合成的催化剂除存在六配位和四配位铝外，还具有五配位铝，并且五配位铝的含量与所引入的活性组分的含量有关。由于共合成催化剂结构上与浸渍样品存在差异，使得它们的反应活性不同。共合成P-Mo-V-Al-O催化剂丙烷转化率较高；Mg-V-Al-O催化剂中，共合成样品的反应活性与Mg／V比例及含量均存在关系，Mg与丙烯的选择性有较大关系；而Nb-V-Al-O催化剂中，浸渍样品的反应效果优于共合成样品。所有的催化反应产物都有丙酮存在，从机理上讲应该是经历一个异丙醇中间体的过程。相对而言，P-Mo-V-Al-O催化剂有较高的丙酮选择性，丙酮选择性与活性组分的含量有关。在550℃，空速4800 mL·g~(-1)·h~(-1)，C_3H_8／O_2=1.0／0.9的反应条件下样品PMoV-Al-C4的丙酮收率最高，为7.2％，丙酮的选择性为25.7％。在同样的反应条件下，Mg-V-Al-O催化剂中MgV-Al-C4的丙烯选择性最高，为77.4％，丙烷转化率为13.3％。
我们采用“双溶剂”法，将Zn／Fe摩尔比为1／2的硝酸盐水溶液引入到SBA-15的孔道中，经后处理后得到尖晶石相的ZnFe_2O_4纳米线。600℃焙烧后出现尖晶石相，但较慢的升温速率和高的焙烧温度有利于提高纳米线的晶化程度，完好的尖晶石相焙烧温度应在900℃以上。磁性表征结果显示，所合成的尖晶石相ZnFe_2O_4纳米线具有超顺磁性。“双溶剂”法可以定量将前驱体引入到硬模板的孔道内，并在后处理过程中保持其组分的恒定，因此可通过不同的硬模板，应用于尺度和形状可控的多组分金属氧化物纳米材料的制备。
我们运用Gaussian软件对十聚钨阴离子([W_(10)O_(32)]~(4-))进行了理论计算，采用流行的杂化泛函B3LYP及混合基组方法优化了几何参数，通过振动分析得到了体系的红外及拉曼光谱。含时方法的发展使得我们可以研究体系的激发能，从而获得体系的紫外—可见光谱。对体系的价键采用了NBO和Mayer两种方法分析。NMR技术是多酸化学研究中的一个重要手段，我们利用GIAO模型模拟了体系的~(183)W和~(17)O的NMR，结果显示通过线性校正后，~(183)W化学位移的计算结果，可对实验结果进行定性判断。~(17)O的化学位移有20～40 ppm的过高估计在此计算的基础上我们考虑[W_(10)O_(32)]~(4-)的单电子、双电子还原及氧化，对相关结果进行了对比。结果显示溶剂化效应对十聚钨酸根阴离子体系的相对稳定性有一定影响，溶剂的极性越大体系获得的稳定化能越大，体系的负电荷数越大所获得的稳定化能也越大。
PMoV杂多酸是一类重要的多酸，目前在催化方面有不少的应用，因为它们含有普遍认为具有较好催化活性的Mo、V原子。采用前述的类似的方法对PMoV杂多阴离子进行了探讨。PMoV杂多酸是由于V取代具有Keggin型结构的[PMo_(12)O_(40)]~(3-)的杂多阴离子中的Mo而得的，由于V的取代位置不同，[PMo_(10)V_2O_(40)]~(5-)具有5种几何异构体，这为实验所证实。我们的计算结果也得到了5种异构体的稳定构象，并且发现相对稳定顺序为：Mo_(10)V_(2~-)E＞Mo_(10)V_(2~-)C＞Mo_(10)V_(2~-)D＞Mo_(10)V_(2~-)A>＞Mo_(10)V_(2~-)B。
In this thesis the research was focused on the selective oxidation of propane on mesoporous alumina based metal oxide catalysts, the exploration of novel methods for the preparation of nano metal oxide materials, and the theoretical study on polyanions.
Mesoporous alumina was used as the support of catalysts. Three kinds of catalysts containing P-Mo-V, Mg-V, and Nb-V were prepared by both impregnation and co-synthesis methods. P-Mo-V, Mg-V, and Nb-V were introduced into the frame of mesoporous alumina by co-synthesis methods. The co-synthesized samples have disordered pores with wide pore distribution. 5-coordinated Al exists in the co-synthesized samples proved by the ~(27)A1 MAS NMR technique. The amount of 5-coordinated Al species is related to the amount of P-Mo-V, Mg-V, and Nb-V. In contrast there are only 4- and 6-coordinated Al species in impregnated samples, meso-Al_2O_3, and γ-Al_2O_3. The effects of space velocity, propane/oxygen ratio, reaction temperature, and contents of active constituent were explored. The results showed that co-synthesized P-Mo-V-Al-O catalysts have higher conversion of propane, higher selectivity of acetone, but lower selectivity of propene. Both the ratio and amount of Mg/V in co-synthesized catalysts influence the activity of Mg-V-Al-O catalysts. However, the impregnated Nb-V-Al-O catalysts has better reaction results than the related co-synthesized ones. The reaction looks like through the [CH_3CH(OH)CH_3] intermediate, because acetone was detected in the products. PMoV-Al-C4 has the highest yield of acetone (7.4%) with reaction temperature of 550 ℃, space velocity of 4800 mL·g~（-1）·h~（-1） and C_3H_8/O_2 ratio of 1.0/0.9. With the same reaction condition, MgV-A1-C4 had the highest selectivity of propene (77.4%).
Zinc and iron nitrates with molar ratio of 1:2 were introduced into mesoporous silica host SBA-15 via a "two-solvent" route. The thermal decomposition of the precursors inside SBA-15 and the formation of spinel phase were monitored by X-ray diffraction, thermogravimetric and differential thermal analysis. The one-dimensional nanostructured spinel zinc ferrite in mesopores and pure spinel ZnFe_2O_4 nanowires, obtained through complete removal of the silica template with aqueous NaOH solution, were confirmed by TEM. The nanowires exhibited superparamagnetism at room temperature, whereas the bulk spinel ZnFe_2O_4 showed weak paramagnetism. The method may be extended to prepare nano metal oxides with defined compositions.
Density functional method was employed to study geometry, bonds, valances, MEP, NMR, etc. of ployanions [W_(10)O_(32)]~(n-) and [PMo_(10)V_2O_(40)]~(5-). Bridged oxygen (O_b) was proved to be the active site in ployanions from MEP and other information. Solvation had some effects to the stability of [W_(10)O_(32)]~(n-). The more polarity of solvent, the higher stable energy was obtained. The more negative charge of [W_(10)O~(32)]~(n-), the more stable energy was obtained. The order of the stability is: Mo_(10)V_2-E > Mo_(10)V_2-C > Mo_(10)V_2-D > Mo_(10)V_2-A > Mo_(10)V_2-B. The results also showed the calculations of NMR are successful.
引文
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