超声波/零价铁体系降解典型氯代芳香化合物特性及机理研究
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摘要
氯代芳香化合物是环境持久性有机污染物，对环境危害大，污染范围广。超声波/零价铁(US/Fe~0)协同技术是近年来发展起来的一种高级氧化技术，在环境中的应用受到广泛的关注。本研究以US/Fe~0体系分别对氯硝基苯、氯苯胺、氯酚等多种典型的氯代有机物进行了降解研究，探索影响因素、反应动力学和降解机理，并对典型氯代芳香化合物的结构性质-降解特性关系（QSPR）进行了研究。得到如下主要结果：
对氯硝基苯降解的优化条件为pH＝3，铁粉投加量2.0g/L。在此优化条件下，测定了7种氯硝基苯降解的准一级反应动力学常数。通过对中间产物的检测，并经理论计算推测，探明其降解途径为对氯硝基苯的硝基逐步加氢，最终生成对氯苯胺，同时中间产物会发生偶合反应，生成4,4-二氯偶氮氧化苯等物质。
对氯苯胺降解的优化条件为pH＝9，铁粉投加量2.0g/L，初始浓度为0.1mmol/L。在此优化条件下，测定了7种氯苯胺降解的准一级反应动力学常数。经中间产物检测和无机阴离子产物检测，推测对氯苯胺降解为热解直接分解和·OH氧化两条主要途径，中间产物会进一步氧化分解为最终产物。
2,3,4,6-四氯酚降解的优化条件为pH=6，铁粉投加量2.0g/L。在优化条件下对13种氯酚进行了降解速率常数的测定，全部符合一级反应动力学模型，且具有良好的相关性。
协同机理研究表明，超声空化作用会使体系的pH值降低，但铁粉的加入具有明显的缓冲和稳定pH值的作用；铁粉投加量会影响体系中·OH、H2O2的生成。溶液的初始pH值越高，超声空化作用越强，产生的·OH、H2O2也越多；相反，铁粉的腐蚀较强，体系中Fe2+、Fe3+浓度较高。对氯硝基苯降解主要是由于铁粉的还原作用，超声波对铁粉表面的清洗可强化铁粉的作用；而对氯苯胺降解主要是由于超声空化产生的·OH的作用，铁粉对·OH产生有强化作用，超声波热解作用是对氯苯胺降解的次要原因。
采用PLS方法分别建立了氯代芳香化合物、氯硝基苯类化合物和氯苯胺类化合物降解的QSPR模型。结果表明，氯代芳香化合物的降解速率与dipole、HOF、IP、Sm、Vm、Mw为正相关，与Elumo、Elumo+1、Ehomo-1、Ehomo、logKow为负相关，降解是以自由基反应为主，降解速率的大小主要取决于氯代芳香化合物的得失电子能力。氯硝基苯类化合物的降解速率与Sm、TE、Vm为正相关，Mw、Elumo+1、Elumo-Ehomo为负相关；氯原子数越少，分子硬度(Elumo-Ehomol)越大，越难降解。氯苯胺类化合物的降解速率与CCR、Elumo、Sm、polar、Vm、Mw正相关，与HOF负相关，氯原子数越多，总的核核排斥能(CCR)越大，最低空轨道能量(Elumo)越低，越容易降解。
Many chlorinated aromatic compounds (CACs) are persistent organic pollutants due totheir resistance to biodegradation and chemical degradation. They are hazardous toenvironment and have a wide range of pollution. The collaborative technology of ultrasonicand zero-valent-iron (US/Fe~0) is an advanced oxidation technology developed in recent years.Its application has been widespread concern in the environment. Many typical chlorinatedaromatic compounds including chloronitrobenzenes (CNBs), chloroanilines (CAs) andchlorophenols (CPs) were degraded in US/Fe~0system in this study. The optimal reactionconditions, the reaction kinetics and degradation mechanism were explored and thequantitative structure-property relationships (QSPR) were researched. As a result, thefollowing main conclusions were obtained:
The optimal conditions for p-chloronitrobenzene degradation are pH=3and the ironpowder dosage of2.0g/L. The pseudo-first-order kinetic constants of7CNBs were measuredunder the optimum conditions. By the detection of the intermediate product and thetheoretical calculation, the degradation pathway was speculated for the nitro graduallyhydrogenation and ultimately generating chloroanilines. Meanwhile, other substances as4,4-dichloroazoxybenzene were generated by the intermediates coupling reactions.
The Optimal conditions of p-chloroaniline degradation are pH=9, iron dosage of2.0g/Land the initial concentration of0.1mmol/L. Under these conditions, the pseudo-first-orderkinetic constants of7CAs were measured. By the detection of the intermediates and inorganicanion products, the degradation pathways of p-chloroaniline were speculated that they arepyrolysis and hydroxyl radical oxidation.
The optimal conditions of2,3,4,6-TeCP degradation are pH=6and the iron dosage of2.0g/L. Under these conditions, the pseudo-first-order kinetic constants of13CPs weremeasured. The degradations of CPs are in conformity with the pseudo-first-order reactionkinetic model and have good correlation.
The research of synergy mechanism showed that the ultrasonic cavitation causes the pHvalue reducing, but the addition iron powder can significant stabilize the pH value of system.The dosage iron powder will affect hydroxyl radical and Hydrogen peroxide generation. Thehigher the initial pH value of the solution, the stronger the effect of ultrasonic cavitation andmore hydroxyl radical and Hydrogen peroxide generation. In contrast, the corrosion of ironpowder is stronger and the concentrations of Fe2+and Fe3+are higher in system. The study showed that the chloronitrobenzene degradation is mainly due to the reduction of the ironpowder and the ultrasonic cleaning of the iron powder surface can enhance the role of the ironpowder. However, p-chloroaniline degradation was mainly due to the role of hydroxyl radicalgenerating from ultrasonic cavitations and it can be strengthen with iron powder added intothis system. Ultrasonic pyrolysis is the secondary cause of p-chloroaniline degradation.
The QSPR models of CACs, CNBs and CPs degradation in US/Fe~0system wereestablished using partial least squares (PLS), respectively. The QSPR model of CACs showsthat the degradation rate is positively correlated with dipole moment(dipole), final heat offormation(HOF), ionization potential(IP), molecular surface area(Sm), molecular Volume(Vm),molecular weight(Mw) and is negative correlation with the energy of the lowest unoccupiedmolecular orbital (Elumo), the energy of the second lowest unoccupied molecular orbital(Elumo+1), the energy of the second highest occupied molecular orbital(Ehomo-1), the energy ofthe highest occupied molecular orbital(Ehomo), the logarithm of the partition coefficient forn-octanol/water(logKow). It explains the degradation of CACs is mainly due to the radicalreaction and the degradation rate depends primarily on the capability of CACs capturingelectronic. The QSPR model of CNBs shows that the degradation rate is positively correlatedwith Sm, total energy(TE), Vm and is negative correlation with Mw, Elumo+1, molecularhardness (Elumo-Ehomo). It explains that the degradation of CNBs is harder with less chlorineatoms and greater molecular hardness. The QSPR model of CAs shows that the degradationrate is positively correlated with the core–core repulsion energy (CCR), Elumo, Sm, averagemolecular polarizability (polar), Vm, Mwand is negative correlation with HOF. It explains thatthe degradation of CAs is easier with more chlorine atoms, greater CCR and lower Elumo.
对氯硝基苯降解的优化条件为pH＝3，铁粉投加量2.0g/L。在此优化条件下，测定了7种氯硝基苯降解的准一级反应动力学常数。通过对中间产物的检测，并经理论计算推测，探明其降解途径为对氯硝基苯的硝基逐步加氢，最终生成对氯苯胺，同时中间产物会发生偶合反应，生成4,4-二氯偶氮氧化苯等物质。
对氯苯胺降解的优化条件为pH＝9，铁粉投加量2.0g/L，初始浓度为0.1mmol/L。在此优化条件下，测定了7种氯苯胺降解的准一级反应动力学常数。经中间产物检测和无机阴离子产物检测，推测对氯苯胺降解为热解直接分解和·OH氧化两条主要途径，中间产物会进一步氧化分解为最终产物。
2,3,4,6-四氯酚降解的优化条件为pH=6，铁粉投加量2.0g/L。在优化条件下对13种氯酚进行了降解速率常数的测定，全部符合一级反应动力学模型，且具有良好的相关性。
协同机理研究表明，超声空化作用会使体系的pH值降低，但铁粉的加入具有明显的缓冲和稳定pH值的作用；铁粉投加量会影响体系中·OH、H2O2的生成。溶液的初始pH值越高，超声空化作用越强，产生的·OH、H2O2也越多；相反，铁粉的腐蚀较强，体系中Fe2+、Fe3+浓度较高。对氯硝基苯降解主要是由于铁粉的还原作用，超声波对铁粉表面的清洗可强化铁粉的作用；而对氯苯胺降解主要是由于超声空化产生的·OH的作用，铁粉对·OH产生有强化作用，超声波热解作用是对氯苯胺降解的次要原因。
采用PLS方法分别建立了氯代芳香化合物、氯硝基苯类化合物和氯苯胺类化合物降解的QSPR模型。结果表明，氯代芳香化合物的降解速率与dipole、HOF、IP、Sm、Vm、Mw为正相关，与Elumo、Elumo+1、Ehomo-1、Ehomo、logKow为负相关，降解是以自由基反应为主，降解速率的大小主要取决于氯代芳香化合物的得失电子能力。氯硝基苯类化合物的降解速率与Sm、TE、Vm为正相关，Mw、Elumo+1、Elumo-Ehomo为负相关；氯原子数越少，分子硬度(Elumo-Ehomol)越大，越难降解。氯苯胺类化合物的降解速率与CCR、Elumo、Sm、polar、Vm、Mw正相关，与HOF负相关，氯原子数越多，总的核核排斥能(CCR)越大，最低空轨道能量(Elumo)越低，越容易降解。
Many chlorinated aromatic compounds (CACs) are persistent organic pollutants due totheir resistance to biodegradation and chemical degradation. They are hazardous toenvironment and have a wide range of pollution. The collaborative technology of ultrasonicand zero-valent-iron (US/Fe~0) is an advanced oxidation technology developed in recent years.Its application has been widespread concern in the environment. Many typical chlorinatedaromatic compounds including chloronitrobenzenes (CNBs), chloroanilines (CAs) andchlorophenols (CPs) were degraded in US/Fe~0system in this study. The optimal reactionconditions, the reaction kinetics and degradation mechanism were explored and thequantitative structure-property relationships (QSPR) were researched. As a result, thefollowing main conclusions were obtained:
The optimal conditions for p-chloronitrobenzene degradation are pH=3and the ironpowder dosage of2.0g/L. The pseudo-first-order kinetic constants of7CNBs were measuredunder the optimum conditions. By the detection of the intermediate product and thetheoretical calculation, the degradation pathway was speculated for the nitro graduallyhydrogenation and ultimately generating chloroanilines. Meanwhile, other substances as4,4-dichloroazoxybenzene were generated by the intermediates coupling reactions.
The Optimal conditions of p-chloroaniline degradation are pH=9, iron dosage of2.0g/Land the initial concentration of0.1mmol/L. Under these conditions, the pseudo-first-orderkinetic constants of7CAs were measured. By the detection of the intermediates and inorganicanion products, the degradation pathways of p-chloroaniline were speculated that they arepyrolysis and hydroxyl radical oxidation.
The optimal conditions of2,3,4,6-TeCP degradation are pH=6and the iron dosage of2.0g/L. Under these conditions, the pseudo-first-order kinetic constants of13CPs weremeasured. The degradations of CPs are in conformity with the pseudo-first-order reactionkinetic model and have good correlation.
The research of synergy mechanism showed that the ultrasonic cavitation causes the pHvalue reducing, but the addition iron powder can significant stabilize the pH value of system.The dosage iron powder will affect hydroxyl radical and Hydrogen peroxide generation. Thehigher the initial pH value of the solution, the stronger the effect of ultrasonic cavitation andmore hydroxyl radical and Hydrogen peroxide generation. In contrast, the corrosion of ironpowder is stronger and the concentrations of Fe2+and Fe3+are higher in system. The study showed that the chloronitrobenzene degradation is mainly due to the reduction of the ironpowder and the ultrasonic cleaning of the iron powder surface can enhance the role of the ironpowder. However, p-chloroaniline degradation was mainly due to the role of hydroxyl radicalgenerating from ultrasonic cavitations and it can be strengthen with iron powder added intothis system. Ultrasonic pyrolysis is the secondary cause of p-chloroaniline degradation.
The QSPR models of CACs, CNBs and CPs degradation in US/Fe~0system wereestablished using partial least squares (PLS), respectively. The QSPR model of CACs showsthat the degradation rate is positively correlated with dipole moment(dipole), final heat offormation(HOF), ionization potential(IP), molecular surface area(Sm), molecular Volume(Vm),molecular weight(Mw) and is negative correlation with the energy of the lowest unoccupiedmolecular orbital (Elumo), the energy of the second lowest unoccupied molecular orbital(Elumo+1), the energy of the second highest occupied molecular orbital(Ehomo-1), the energy ofthe highest occupied molecular orbital(Ehomo), the logarithm of the partition coefficient forn-octanol/water(logKow). It explains the degradation of CACs is mainly due to the radicalreaction and the degradation rate depends primarily on the capability of CACs capturingelectronic. The QSPR model of CNBs shows that the degradation rate is positively correlatedwith Sm, total energy(TE), Vm and is negative correlation with Mw, Elumo+1, molecularhardness (Elumo-Ehomo). It explains that the degradation of CNBs is harder with less chlorineatoms and greater molecular hardness. The QSPR model of CAs shows that the degradationrate is positively correlated with the core–core repulsion energy (CCR), Elumo, Sm, averagemolecular polarizability (polar), Vm, Mwand is negative correlation with HOF. It explains thatthe degradation of CAs is easier with more chlorine atoms, greater CCR and lower Elumo.
引文
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