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| Effects of Fe（Ⅳ）and molecular descriptors on the degradation mechanism of dyes by ZVI/PMS system |
| Received:May 05, 2025 |
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| KeyWord:zero-valent iron;peroxymonosulfate;Fe（Ⅳ）;density functional theory;molecular descriptors |
| Author Name | Affiliation | E-mail | | WANG Dunqiu | College of Environmental Science and Engineering, Guilin University of Technology, Guilin 541004, China
Guangxi Key Laboratory of Environmental Pollution Control Theory and Technology, Guilin University of Technology, Guilin 541004, China | | | ZHANG Wen | College of Environmental Science and Engineering, Guilin University of Technology, Guilin 541004, China | | | WU Zelin | College of Environmental Science and Engineering, Guilin University of Technology, Guilin 541004, China | | | WANG Jian | School of Medicine, Shanghai Jiao Tong University, Shanghai 200025, China | | | ZHENG Longhui | College of Forestry, Henan Agricultural University, Zhengzhou 450002, China | | | DONG Kun | College of Environmental Science and Engineering, Guilin University of Technology, Guilin 541004, China
Guangxi Key Laboratory of Environmental Pollution Control Theory and Technology, Guilin University of Technology, Guilin 541004, China | 2020005@glut.edu.cn | | YANG Bowen | College of Environmental Science and Engineering, Guilin University of Technology, Guilin 541004, China
Sichuan Provincial Engineering Research Center of City Solid Waste Energy and Building Materials Conversion & Utilization Technology, Chengdu University, Chengdu 610106, China | yangbowen@cdu.edu.cn |
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| Abstract: |
| To explore the correlation between the quantitative parameters of pollutants and zero-valent iron(ZVI)/activated peroxymonsulfate(PMS) system, and to predict and elucidate the degradation mechanism of organic pollutants.This study investigates the degradation of acid orange 7(AO7)using a ZVI/PMS system. Under optimal conditions([ZVI]0=10 mg·L-1, [PMS]0=0.1 mmol·L-1, initial pH=3), 97.6% AO7 removal was achieved within 10 min at ambient temperature. Quenching tests, EPR analysis, and probe conversion studies confirm SO4·- and Fe(Ⅳ) as the primary reactive species. Fe(Ⅳ)'s relative contribution depends negatively on Methylbenzene sulfoxide(PMSO)but positively on PMS concentration, independent of ZVI concentration. Material characterization(SEM, XRD, XPS)revealed the structural evolution of ZVI during the reaction. Based on the degradation rate of 19 organic pollutants obtained through experiments and the 18 molecular descriptors calculated by the density functional theory(DFT), Through correlation analysis, it was found that the minimum chemical bond number and bond order(BOn)between adjacent atoms and the Fukui index [f(0)n], which measures the attack ability of free radicals, significantly affected the degradation law of organic substrates in the ZVI/PMS system. |
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