Relationship between reaction rate constants of organic pollutants and their molecular descriptors during Fenton oxidation and in situ formed ferric-oxyhydroxides
作者： Lijuan Jia , Zhemin Shen , Pingru Su
DOI: 10.1016/J.JES.2015.10.019
关键词:
摘要: Fenton oxidation is a promising water treatment method to degrade organic pollutants. In this study, 30 different compounds were selected and their reaction rate constants (k) determined for the process. Gaussian09 Material Studio software sets used carry out calculations obtain values of 10 molecular descriptors each studied compound. Ferric-oxyhydroxide coagulation experiments conducted determine percentage. Based upon adsorption capacity, all investigated divided into two groups (Group A Group B). The percentage in was less than 15% (wt./wt.) that B higher (wt./wt.). For A, removal by dominant process while B, both (as synergistic process) took place. Results showed relationship between (k values) more pronounced compounds. oxidation-dominated process, EHOMO Fukui indices (f(0)x, f(-)x, f(+)x) most significant factors. influence bond order influences other on weaker
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