微波场中氢氧化铝煅烧工艺及氧化铝晶型转变研究
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摘要
α-氧化铝是电解铝工业的主要原料,并可广泛应用于电子、石油、化工、陶瓷、磨料以及制药等领域。α-氧化铝主要(90%以上)由氢氧化铝煅烧制得。目前比较先进的工艺为流态化煅烧氢氧化铝,该工艺较传统的回转窑煅烧工艺温度低、效率高、污染小,但在处理含附着水高的氢氧化铝.物料时,存在能耗高的缺点。为解决这一问题,本论文研究了一种氢氧化铝煅烧新工艺——微波煅烧氢氧化铝。
将微波技术应用到氧化铝制备中,已有相关报道,但均是几种氧化铝晶型之间的相互转化,并未对微波场中氢氧化铝煅烧制备α-氧化铝整个工艺过程进行详细探讨。本论文就这一问题展开详细研究,利用微波加热快、时间短的特点,跨越氧化铝过渡晶型,在低温短时的情况下制备出合格的α-氧化铝产品。并通过相应的分析检测得到微波场中煅烧氢氧化铝的反应历程。同时,借助量子化学、结构化学和分子力学等手段从微观角度探讨了氢氧化铝煅烧反应过程,对反应出现的各种化合物进行几何优化,在此基础上,通过能量与布居计算等第一性原理分析,从理论上解释了微波场中煅烧氢氧化铝低温短时的原因所在。为更好的体现微波煅烧的优越性,对常规煅烧也进行了研究,并与之相对比。研究的主要内容及结论如下：
1)论文研究了微波和常规场中,煅烧氢氧化铝制备α-氧化铝过程中反应条件对α-氧化铝产率和平均晶粒尺寸的影响。结果表明：微波场中,煅烧温度、保温时间和物料量为主要影响因素,较佳的煅烧温度为1000℃,保温时间为20min,物料量为50g；常规条件下,煅烧温度和保温时间为主要影响因素,较佳的煅烧温度为1200℃,保温时间为2h。通过两种煅烧方式的比较可知,在获得相同α-氧化铝产率的前提下,微波煅烧可降低煅烧温度200℃,且保温时间仅为常规煅烧的1/6,获得的α-氧化铝的平均晶粒尺寸较小。
2)在条件实验的基础上,采用响应曲面法(RSM)对实验参数进行优化,得到最优工艺参数。微波场中：煅烧温度1006.71℃,保温时间18.04min,物料量50.52g。在此优化工艺条件下,RSM预测α-氧化铝的产率为95.8578%,平均晶粒尺寸为61.3243nm。常规条件下：煅烧温度1206.81℃,保温时间2.06h。在此优化工艺条件下,RSM预测α-氧化铝的产率为95.9251%,平均晶粒尺寸为72.2455nm。论文还通过实验验证了RSM预测的准确性和模型的可靠性。
3)实验对不同温度,微波和常规两种方式下的煅烧产品进行了XRD和FTIR的检测与分析。得到了两种煅烧方式下的反应历程。微波场中为：氢氧化铝→一水软铝石→χ-氧化铝→γ+κ-氧化铝→α-氧化铝；常规条件下为：氢氧化铝→一水软铝石→χ-氧化铝→γ+κ-氧化铝→θ+κ-氧化铝→α-氧化铝。对比两个反应历程可以发现,微波煅烧方式下,一水铝石较常规煅烧方式出现的晚,并且微波场中无θ-氧化铝出现。
4)基于密度泛函理论的广义梯度近似方法,使用Materials Studio软件包中的CASTEP模块,对反应中的各种化合物进行几何优化,并计算各体系的能量,进行第一性原理研究。通过对各物质的能带结构、态密度和布居等性质的分析可知,各种氧化铝晶型的活泼顺序为：Y-氧化铝>θ-氧化铝>K-氧化铝>a-氧化铝。这与常规煅烧过程中氧化铝晶型转化顺序相吻合。由0-氧化铝和α-氧化铝的A1-O键的键长可知,在θ-氧化铝中有三种Al-O键的键长(1.70065A、1072238A和1.76283A)均小于α-氧化铝中最短A1-O键的键长(1.76384A)。因此在微波场中,当反应过程中(主要是900℃以后)温度急剧升高时,γ-氧化铝还没来得及转化为0-氧化铝,体系中的能量已足够促使α-氧化，铝生成,从而使得微波煅烧氢氧化铝过程中跨越了0-氧化铝。
Alpha alumina (α-Al2O3) is the main raw material in aluminum industry. In addition, it also can be used in many other fields such as electronics, petroleum, chemicals, ceramics, abrasives, and pharmaceutical fields. Alpha alumina is obtained mainiy by calcinating aluminum hydroxide. However, too much energy is consumed in this process. The most effective solution is to reduce the baking temperature and shorten the baking time of the process. This paper researched a new microwave calcination process.
The main task of the process is to remove the absorption water and constitutional water. It is more effective for microwave to remove water from material. Therefore, in this paper, we will use microwave method to prepare alpha alumina from aluminum hydroxide. And the process of aluminum oxide crystal transformation was studied systematicly using the first principle studies. The thermal-dynamics by microwave calcination was performed through theoretical analysis. Accordingly, for comparison, the process was also researched in conventional method. The main contents and conclusions were as follows:
1) The paper rstudied the effect of the reaction conditions on the yield and average crystal size of alpha alumina under the conventional and the microwave field. The results showed that the main factors are calcination temperature and holding time under conventional field. And the optitimal reaction conditions are the calcination temperature at1200℃and the holding time of2h. Under the microwave field, the main factors are calcination temperature, holding time and the mass of material. And the optimal reaction conditions are the calcination temperature at1000℃, the holding time of20min and the mass of material50g. So, it can be conclude that we will obtain alpha alumina with smaller average crystal size at lower temperature and shorter time under microwave field.
2) The response surface methodology (RSM) is carried out to optimize the parameters of the experiment. The optimization results indicate that the optimum conventional calcination parameters are the calcination temperature at1206.81℃and the holding time of2.06h. In the optimum parameters, RSM forecast that the yield of alpha alumina is95.9251%and the average crystal size of alpha alumina is72.2455nm. The optimum microwave calcination parameters are the calcination temperature at1006.71℃, the holding time of18.04min, and the mass of material50.52g. In the optimum parameters, RSM forecast that the yield of alpha alumina is95.8578%and the average crystal size of alpha alumina is61.3243nm. The paper also verifies the reliability of the model used in the experiment.
3) The XRD and FTIR analysis indicated that the reaction mechanism of the conventional field is A1(OH)3→AlO(OH)→χ-Al2O3,→γ+κ-Al2O31→θ+κ-Al2O3→α-Al2O3. However, the reaction mechanism of the microwave field is A1(OH)3→AlO(OH)→χ-Al2O3→γ+κ-Al2O3→α-Al2O3. Contrasting these two reaction courses, one finds that the AlO(OH) produces later in microwave field than in the conventional field and there is no θ-Al2O3in microwave field
4) Crystal structure models of six crystals, which are A1(OH)3, AlO(OH), γ-Al2O3, κ-Al2O3,θ-Al2O3and α-Al2O3, were built respectively. Geometry optimizations were implemented by CASTEP program module using general gradient approximation (GGA) method, based on density functional theory (DFT). The total energy, bond structure, DOS, atomic and bond populations were also calculated. The calculation results indicate that the order of reactivity is γ-Al2O3>θ-Al2O3>κ-Al2O3>κ-Al2O3. It is consistent with the result and the conventional experiment. These three kinds of Al-O bond lengths of O-Al2O3are shorter than that of α-Al2O3. Thus, when the temperature rises sharply, there is too much energy in the system. It transforms γ-Al2O3into α-Al2O3directly. We speculate that it should be the main reason why the θ-Al2O3does not exist from the microwave processing.
将微波技术应用到氧化铝制备中,已有相关报道,但均是几种氧化铝晶型之间的相互转化,并未对微波场中氢氧化铝煅烧制备α-氧化铝整个工艺过程进行详细探讨。本论文就这一问题展开详细研究,利用微波加热快、时间短的特点,跨越氧化铝过渡晶型,在低温短时的情况下制备出合格的α-氧化铝产品。并通过相应的分析检测得到微波场中煅烧氢氧化铝的反应历程。同时,借助量子化学、结构化学和分子力学等手段从微观角度探讨了氢氧化铝煅烧反应过程,对反应出现的各种化合物进行几何优化,在此基础上,通过能量与布居计算等第一性原理分析,从理论上解释了微波场中煅烧氢氧化铝低温短时的原因所在。为更好的体现微波煅烧的优越性,对常规煅烧也进行了研究,并与之相对比。研究的主要内容及结论如下：
1)论文研究了微波和常规场中,煅烧氢氧化铝制备α-氧化铝过程中反应条件对α-氧化铝产率和平均晶粒尺寸的影响。结果表明：微波场中,煅烧温度、保温时间和物料量为主要影响因素,较佳的煅烧温度为1000℃,保温时间为20min,物料量为50g；常规条件下,煅烧温度和保温时间为主要影响因素,较佳的煅烧温度为1200℃,保温时间为2h。通过两种煅烧方式的比较可知,在获得相同α-氧化铝产率的前提下,微波煅烧可降低煅烧温度200℃,且保温时间仅为常规煅烧的1/6,获得的α-氧化铝的平均晶粒尺寸较小。
2)在条件实验的基础上,采用响应曲面法(RSM)对实验参数进行优化,得到最优工艺参数。微波场中：煅烧温度1006.71℃,保温时间18.04min,物料量50.52g。在此优化工艺条件下,RSM预测α-氧化铝的产率为95.8578%,平均晶粒尺寸为61.3243nm。常规条件下：煅烧温度1206.81℃,保温时间2.06h。在此优化工艺条件下,RSM预测α-氧化铝的产率为95.9251%,平均晶粒尺寸为72.2455nm。论文还通过实验验证了RSM预测的准确性和模型的可靠性。
3)实验对不同温度,微波和常规两种方式下的煅烧产品进行了XRD和FTIR的检测与分析。得到了两种煅烧方式下的反应历程。微波场中为：氢氧化铝→一水软铝石→χ-氧化铝→γ+κ-氧化铝→α-氧化铝；常规条件下为：氢氧化铝→一水软铝石→χ-氧化铝→γ+κ-氧化铝→θ+κ-氧化铝→α-氧化铝。对比两个反应历程可以发现,微波煅烧方式下,一水铝石较常规煅烧方式出现的晚,并且微波场中无θ-氧化铝出现。
4)基于密度泛函理论的广义梯度近似方法,使用Materials Studio软件包中的CASTEP模块,对反应中的各种化合物进行几何优化,并计算各体系的能量,进行第一性原理研究。通过对各物质的能带结构、态密度和布居等性质的分析可知,各种氧化铝晶型的活泼顺序为：Y-氧化铝>θ-氧化铝>K-氧化铝>a-氧化铝。这与常规煅烧过程中氧化铝晶型转化顺序相吻合。由0-氧化铝和α-氧化铝的A1-O键的键长可知,在θ-氧化铝中有三种Al-O键的键长(1.70065A、1072238A和1.76283A)均小于α-氧化铝中最短A1-O键的键长(1.76384A)。因此在微波场中,当反应过程中(主要是900℃以后)温度急剧升高时,γ-氧化铝还没来得及转化为0-氧化铝,体系中的能量已足够促使α-氧化，铝生成,从而使得微波煅烧氢氧化铝过程中跨越了0-氧化铝。
Alpha alumina (α-Al2O3) is the main raw material in aluminum industry. In addition, it also can be used in many other fields such as electronics, petroleum, chemicals, ceramics, abrasives, and pharmaceutical fields. Alpha alumina is obtained mainiy by calcinating aluminum hydroxide. However, too much energy is consumed in this process. The most effective solution is to reduce the baking temperature and shorten the baking time of the process. This paper researched a new microwave calcination process.
The main task of the process is to remove the absorption water and constitutional water. It is more effective for microwave to remove water from material. Therefore, in this paper, we will use microwave method to prepare alpha alumina from aluminum hydroxide. And the process of aluminum oxide crystal transformation was studied systematicly using the first principle studies. The thermal-dynamics by microwave calcination was performed through theoretical analysis. Accordingly, for comparison, the process was also researched in conventional method. The main contents and conclusions were as follows:
1) The paper rstudied the effect of the reaction conditions on the yield and average crystal size of alpha alumina under the conventional and the microwave field. The results showed that the main factors are calcination temperature and holding time under conventional field. And the optitimal reaction conditions are the calcination temperature at1200℃and the holding time of2h. Under the microwave field, the main factors are calcination temperature, holding time and the mass of material. And the optimal reaction conditions are the calcination temperature at1000℃, the holding time of20min and the mass of material50g. So, it can be conclude that we will obtain alpha alumina with smaller average crystal size at lower temperature and shorter time under microwave field.
2) The response surface methodology (RSM) is carried out to optimize the parameters of the experiment. The optimization results indicate that the optimum conventional calcination parameters are the calcination temperature at1206.81℃and the holding time of2.06h. In the optimum parameters, RSM forecast that the yield of alpha alumina is95.9251%and the average crystal size of alpha alumina is72.2455nm. The optimum microwave calcination parameters are the calcination temperature at1006.71℃, the holding time of18.04min, and the mass of material50.52g. In the optimum parameters, RSM forecast that the yield of alpha alumina is95.8578%and the average crystal size of alpha alumina is61.3243nm. The paper also verifies the reliability of the model used in the experiment.
3) The XRD and FTIR analysis indicated that the reaction mechanism of the conventional field is A1(OH)3→AlO(OH)→χ-Al2O3,→γ+κ-Al2O31→θ+κ-Al2O3→α-Al2O3. However, the reaction mechanism of the microwave field is A1(OH)3→AlO(OH)→χ-Al2O3→γ+κ-Al2O3→α-Al2O3. Contrasting these two reaction courses, one finds that the AlO(OH) produces later in microwave field than in the conventional field and there is no θ-Al2O3in microwave field
4) Crystal structure models of six crystals, which are A1(OH)3, AlO(OH), γ-Al2O3, κ-Al2O3,θ-Al2O3and α-Al2O3, were built respectively. Geometry optimizations were implemented by CASTEP program module using general gradient approximation (GGA) method, based on density functional theory (DFT). The total energy, bond structure, DOS, atomic and bond populations were also calculated. The calculation results indicate that the order of reactivity is γ-Al2O3>θ-Al2O3>κ-Al2O3>κ-Al2O3. It is consistent with the result and the conventional experiment. These three kinds of Al-O bond lengths of O-Al2O3are shorter than that of α-Al2O3. Thus, when the temperature rises sharply, there is too much energy in the system. It transforms γ-Al2O3into α-Al2O3directly. We speculate that it should be the main reason why the θ-Al2O3does not exist from the microwave processing.
引文
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