NAPREDNI PROCESI OKSIDACIJE HLORFENOLNIH JEDINJENJA IZ OTPADNIH VODA-KINETIČKA DFT STUDIJA

Žiko Milanović, Marko Antonijević, Svetlana Jeremić, Jelena Đorović Jovanović, Dejan Milenković
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Abstract

Using sophisticated computer methods, the mechanisms of degradation of chlorophenols compounds were investigated: 2-chlorophenol (2- CP) and 2,4-dichlorophenol (2,4-DCP) with hydroxy (HO•) radical in water, at different pH values, by the Advanced Oxidation Processes (AOPs). Acid-base species, which are represented in different molar fractions at different pH values, contribute to a comprehensive study of the process of degradation of compounds harmful to the environment. The overall reaction rate constant (koverall) of the operational reaction pathways is in the range of 3.82×109 to 1.76×1010 M-1s-1, at pH 0-14, which indicates the good ability of HO• radicals in the process of compound degradation. Estimated ecotoxicity values of the investigated compounds indicate that the formed product shows lower acute and chronic toxic effects on aquatic organisms.
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利用复杂的计算机方法,研究了在不同pH值的水中,羟基(HO•)自由基对2-氯苯酚(2- CP)和2,4-二氯苯酚(2,4- dcp)的降解机理。在不同pH值下以不同摩尔分数表示的酸碱物质有助于全面研究对环境有害的化合物的降解过程。在pH 0 ~ 14时,各操作反应途径的总反应速率常数koverall在3.82×109 ~ 1.76×1010 M-1s-1范围内,说明HO•自由基在化合物降解过程中具有良好的能力。所研究化合物的估计生态毒性值表明,所形成的产物对水生生物的急性和慢性毒性作用较低。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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