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Reaction condition optimization and degradation pathway in wet oxidation of benzopyrazole revealed by computational and experimental approaches
Xie, Yongbing1; Zhou, Linbi1,2; Cao, Hongbin1,2; Liu, Chenming1; Han, Qingzhen1; Hao, Weiwei3
2018-06-05
Source PublicationJOURNAL OF HAZARDOUS MATERIALS
ISSN0304-3894
Volume351Pages:169-176
Abstract

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 degrees C 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 degrees C 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.

KeywordWet Oxidation Benzopyrazole Toxicity Reaction Pathway Quantum Chemical Calculation
SubtypeArticle
WOS HeadingsScience & Technology ; Technology ; Life Sciences & Biomedicine
DOI10.1016/j.jhazmat.2018.02.042
Indexed BySCI
Language英语
WOS KeywordAir Oxidation ; Reaction-mechanisms ; Phenol ; Kinetics ; Water ; Acid ; Parameters ; Ozonation ; Azaarenes ; Hydroxyl
WOS Research AreaEngineering ; Environmental Sciences & Ecology
WOS SubjectEngineering, Environmental ; Environmental Sciences
Funding OrganizationChinese Academy of Sciences(ZDRW-ZS-2016-5-3) ; National Science Fund for Distinguished Young Scholars of China(51425405) ; Beijing Natural Science Foundation(8172043)
WOS IDWOS:000430777500019
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/24420
Collection湿法冶金清洁生产技术国家工程实验室
Affiliation1.Chinese Acad Sci, Inst Proc Engn, Div Environm Engn & Technol, Beijing 100190, Peoples R China
2.Tianjin Univ, Sch Chem Engn & Technol, Tianjin 300072, Peoples R China
3.China Natl Petr Corp Drilling Res Inst, Beijing 100083, Peoples R China
Recommended Citation
GB/T 7714
Xie, Yongbing,Zhou, Linbi,Cao, Hongbin,et al. Reaction condition optimization and degradation pathway in wet oxidation of benzopyrazole revealed by computational and experimental approaches[J]. JOURNAL OF HAZARDOUS MATERIALS,2018,351:169-176.
APA Xie, Yongbing,Zhou, Linbi,Cao, Hongbin,Liu, Chenming,Han, Qingzhen,&Hao, Weiwei.(2018).Reaction condition optimization and degradation pathway in wet oxidation of benzopyrazole revealed by computational and experimental approaches.JOURNAL OF HAZARDOUS MATERIALS,351,169-176.
MLA Xie, Yongbing,et al."Reaction condition optimization and degradation pathway in wet oxidation of benzopyrazole revealed by computational and experimental approaches".JOURNAL OF HAZARDOUS MATERIALS 351(2018):169-176.
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