摘要
以双酚A、酸性橙等6种有机物为研究对象,探究了Fenton氧化降解有机物的动力学和热力学。实验结果表明:反应60 min后,Fenton氧化对有机物的去除率高达95%;温度升高对Fenton氧化有机物的反应速率常数有正面影响,对于双酚A等难降解有机物,温度升高反应速率常数成倍增长;对于酸性橙、问甲酚紫这类相对易降解有机物,温度升高反应速率常数增长缓慢,温度为40℃即可达到较好的降解效果;通过Arrhenius方程拟合求得6种有机物的Fenton反应活化能E_a。将6种有机物的19个量子化学结构参数与其活化能E_a进行相关性分析,结果表明有机物总能量TE、Fukui指数、分子面积SAG、分子体积Volume、偶极矩μ与活化能E_a显著相关,为定量研究Fenton法降解有机物的构效关系提供理论基础。
Kinetics and thermodynamics of the Fenton process for 6 organic compounds, including Bisphenol A, Acid Orange 7 and etc., were explored. It was shown that the color removal rate reached 95%. Increasing temperature was beneficial to Fenton process. As for the organic matters which were hard to be degraded, increasing temperature has great positive effect on reaction rate constants. The ef- fect for the organic matters which were easy to be degraded, however, is not as noticeable as that for the formers. The optimal reaction temperature for them is 40℃. Activation energy of Fenton process for involved matters was calculated by Arrhenius equation and quan- tum chemical parameters were calculated by commercial software as well. The relationship between quantum chemical parameters and the activation energy was also studied. The results showed that the Total Energy （TE）, Fukui index, SAG, Volume and dipole moment （μ） are highly correlated to the activation energy. Quantitative structure-activity relationship （QSAR） models for Fenton process can be studied based on this research.
出处
《计算机与应用化学》
CAS
2016年第12期1301-1306,共6页
Computers and Applied Chemistry
基金
国家自然科学基金资助项目(21177083)
国NSFC重点项目(21537002)
关键词
FENTON
温度
活化能
量子化学参数
相关性分析
Fenton
temperature
activation energy
quantum chemical parameters
structure-activity correlation analysis
