DOI: 10.1016/j.watres.2018.02.028
Scopus记录号: 2-s2.0-85042209714
论文题名: The impact of dissolved oxygen on sulfate radical-induced oxidation of organic micro-pollutants: A theoretical study
作者: Zhang R. ; Wang X. ; Zhou L. ; Liu Z. ; Crump D.
刊名: Water Research
ISSN: 431354
出版年: 2018
卷: 135 起始页码: 144
结束页码: 154
语种: 英语
英文关键词: Dissolved oxygen
; Organic micro-pollutants
; Quantum chemical calculation
; Sulfate radical-advanced oxidation process
; Thermodynamics and kinetics
Scopus关键词: Dissolution
; Dissolved oxygen
; Free energy
; Gibbs free energy
; Indicators (chemical)
; Light polarization
; Molecules
; Oxidation
; Quantum chemistry
; Sulfur compounds
; Advanced oxidation process
; Advanced Oxidation Processes
; Aromatic chemicals
; Chemical equilibriums
; Organic micro-pollutants
; Quantum chemical calculations
; Theoretical methods
; Thermodynamics and kinetics
; Organic pollutants
; alcohol derivative
; aromatic hydrocarbon
; carboxylic acid
; dissolved oxygen
; halide
; oxygen
; radical
; sulfate
; sulfate
; sulfate radical
; dissolved oxygen
; induced response
; organic pollutant
; oxidation
; polarization
; pollutant removal
; quantum mechanics
; radical
; reaction kinetics
; sulfate
; theoretical study
; thermodynamics
; Article
; chemical structure
; equilibrium constant
; oxidation
; pollutant
; priority journal
; quantum chemistry
; statistical model
; thermodynamics
; chemistry
; kinetics
; oxidation reduction reaction
; theoretical model
; waste water
; water pollutant
; Kinetics
; Models, Theoretical
; Oxidation-Reduction
; Oxygen
; Sulfates
; Waste Water
; Water Pollutants, Chemical
英文摘要: Sulfate radical (SO4 .−)-induced oxidation is an important technology in advanced oxidation processes (AOPs) for the removal of pollutants. To date, few studies have assessed the effects of dissolved oxygen (DO) on the SO4 .−-induced oxidation of organic micro-pollutants. In the present work, a quantum chemical calculation was used to investigate the influence of the external oxygen molecule on the Gibbs free energy (Gpollutant) and HOMO-LUMO gap (ΔE) of 15 organic micro-pollutants representing four chemical categories. Several thermodynamic and statistical models were combined with the data from the quantum chemical calculation to illustrate the impact of DO on the oxidation of organic micro-pollutants by SO4 .−. Results indicated that the external oxygen molecule increased Gpollutant of all studied chemicals, which implies DO has the potential to decrease the energy barrier of the SO4 .−-induced oxidation and shift the chemical equilibrium of the reaction towards the side of products. From the perspective of kinetics, DO can accelerate the oxidation by decreasing ΔE of organic micro-pollutants. In addition, changes of Gpollutant and ΔE of the SO4 .−-induced oxidation were both significantly different between open-chain and aromatic chemicals, and these differences were partially attributed to the difference of polarizability of these two types of chemicals. Furthermore, we revealed that all changes of Gpollutant and ΔE induced by DO were dependent on the DO content. Our study emphasizes the significance of DO on the oxidation of organic micro-pollutants by SO4 .−, and also provides a theoretical method to study the effect of components in wastewater on removal of organic pollutants in AOPs. © 2018 Elsevier Ltd Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/112885
Appears in Collections: 气候减缓与适应
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作者单位: School of Resources and Environment, University of Jinan, Jinan, 250022, China; Association of Chinese Chemists and Chemical Engineers in Germany, Limburgerh of, 67117, Germany; State Key Laboratory of Pollution Control and Resources Reuse, School of the Environment, Nanjing University, Nanjing, 210023, China; State Environmental Protection Key Lab of Environmental Risk Assessment and Control on Chemical Processes, School of Resources & Environmental Engineering, East China University of Science and Technology, Shanghai, 200237, China; Univ Lyon, Université Claude Bernard Lyon 1, CNRS, IRCELYON, F-69c626, 2 Avenue Albert Einstein, Villeurbanne, France; Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Garching, 85747, Germany; Environment and Climate Change Canada, National Wildlife Research Centre, Colonel By Drive, K1A 0H3, Ottawa, 1125, Canada
Recommended Citation:
Zhang R.,Wang X.,Zhou L.,et al. The impact of dissolved oxygen on sulfate radical-induced oxidation of organic micro-pollutants: A theoretical study[J]. Water Research,2018-01-01,135