DOI: 10.1016/j.watres.2017.12.080
Scopus记录号: 2-s2.0-85054091679
论文题名: Nitrogen transformation of 41 organic compounds during SCWO: A study on TN degradation rate, N-containing species distribution and molecular characteristics
作者: Yang B. ; Cheng Z. ; Tang Q. ; Shen Z.
刊名: Water research
ISSN: 18792448
出版年: 2018
卷: 140 起始页码: 167
结束页码: 180
语种: 英语
英文关键词: Ammonia
; DFT
; Molecular characteristics
; SCWO
; TN removal
Scopus关键词: ammonia
; ammonium derivative
; nitric acid derivative
; nitrogen
; organic compound
; oxygen
; water
; chemistry
; denitrification
; oxidation reduction reaction
; pressure
; procedures
; temperature
; water management
; water pollutant
; Ammonia
; Ammonium Compounds
; Denitrification
; Nitrates
; Nitrogen
; Organic Chemicals
; Oxidation-Reduction
; Oxygen
; Pressure
; Temperature
; Water
; Water Pollutants, Chemical
; Water Purification
英文摘要: Supercritical water oxidation (SCWO) of 41 N-containing compounds was examined under a stable temperature and pressure of 450 °C and 24 MPa, respectively, reaction time ranged from 0.5 to 6 min with 500% excess oxygen, resulted in the degradation rate constants of total organic carbon (kTOC) and total nitrogen (kTN) were 0.162-3.693 and 0.065-0.416 min-1, respectively. The N-containing products were primary N2, ammonium and nitrate. As for amino-group compounds, the main product was ammonia, while for nitro-group compounds, nitrate was the predominant. In terms of diazo and N-heterocyclic group compounds, the main products generally were nitrate and ammonium, respectively. Interestingly, 2-, 3- and 4-nitroaniline, containing both of nitro and amino group, would directly decompose into N2. The reaction pathways of acid orange 74 was proposed based on Fukui indices, which generally included denitrification, ring-open and mineralization. Density functional theory (DFT) method was applied to calculate the quantum properties of the 41 N-containing compounds in order to further examine the relationship between TN removal and molecular structural characteristics. The correlation result showed that among all the 17 molecular characteristics, F(+)n, F(-)n, F(0)n, and EHOMO achieved high correlation coefficients. Copyright © 2017. Published by Elsevier Ltd. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/112707
Appears in Collections: 气候减缓与适应
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作者单位: School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China
Recommended Citation:
Yang B.,Cheng Z.,Tang Q.,et al. Nitrogen transformation of 41 organic compounds during SCWO: A study on TN degradation rate, N-containing species distribution and molecular characteristics[J]. Water research,2018-01-01,140