当前位置: X-MOL 学术J. Hazard. Mater. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Reaction condition optimization and degradation pathway in wet oxidation of benzopyrazole revealed by computational and experimental approaches
Journal of Hazardous Materials ( IF 13.6 ) Pub Date : 2018-03-01 , DOI: 10.1016/j.jhazmat.2018.02.042
Yongbing Xie , Linbi Zhou , Hongbin Cao , Chenming Liu , Qingzhen Han , Weiwei Hao

The nitrogen heterocyclic compounds (NHCs) are very toxic and widely used in many industries, while the treatment of NHCs in wastewater has not attracted enough concern till now. Here we studied the complete degradation of a typical NHCs, benzopyrazole (BP), in wet oxidation. The effects of different operation parameters, such as stirring speed, temperature, reaction time and initial pH, on BP degradation and chemical oxygen demand (COD) removal were studied. BP was totally degraded and the COD removal efficiency achieved 76.7%, after 120 min reaction at 220℃ with initial pH 6.5. Meanwhile, 81.7% of the nitrogen from BP was removed from the solution. The toxicity of the BP solution was reduced by 95.2% after wet oxidation at 240℃ for 180 min. The influences of coexisted NO3-, CO32-, SO42- and PO43- ions were also investigated. With quantum chemical calculation and intermediates analysis by electrospray ionization mass spectrometry, a very detailed degradation pathway of BP in wet oxidation was proposed.



中文翻译:

计算和实验方法揭示了苯并吡唑湿式氧化反应条件的优化和降解途径

氮杂环化合物(NHCs)具有很高的毒性,已在许多行业中广泛使用,而废水中的NHCs的处理至今尚未引起足够的关注。在这里,我们研究了湿式氧化过程中典型NHCs苯并吡唑(BP)的完全降解。研究了不同操作参数(如搅拌速度,温度,反应时间和初始pH)对BP降解和化学需氧量(COD)去除的影响。在220℃,初始pH 6.5的条件下反应120分钟后,BP完全降解,COD去除率达到76.7%。同时,从溶液中除去了来自BP的81.7%的氮。在240℃湿氧化180分钟后,BP溶液的毒性降低了95.2%。NO 3-,CO 3 2-共存的影响还研究了SO 4 2-和PO 4 3-离子。通过量子化学计算和电喷雾电离质谱法进行中间体分析,提出了BP在湿式氧化中非常详细的降解途径。

更新日期:2018-03-02
down
wechat
bug