<abstract xmlns="http://www.w3.org/1999/xhtml">

<p>Environmental pollution due to humankind’s often irresponsible actions has become a serious concern in the last few decades. Numerous contaminants are anthropogenically produced and are being transformed in ecological systems, which creates pollutants with unknown chemical properties and toxicity. Such chemical pathways are usually examined in the laboratory, where hours are often needed to perform proper kinetic experiments and analytical procedures. Due to increased computing power, it becomes easier to use quantum chemistry computation approaches (QCC) for predicting reaction pathways, kinetics, and regioselectivity. This review paper presents QCC for describing the oxidative degradation of contaminants by advanced oxidation processes (AOP, i.e., techniques utilizing •OH for degradation of pollutants). Regioselectivity was discussed based on the Acid Blue 129 compound. Moreover, the forecasting of the mechanism of hydroxyl radical reaction with organic pollutants and the techniques of prediction of degradation kinetics was discussed. The reactions of •OH in various aqueous systems (explicit and implicit solvation) with water matrix constituents were reviewed. For example, possible singlet oxygen formation routes in the AOP systems were proposed. Furthermore, quantum chemical computation was shown to be an excellent tool for solving the controversies present in the field of environmental chemistry, such as the Fenton reaction debate [main species were determined to be: •OH &lt; pH = 2.2 &lt; oxoiron(IV)]. An ongoing discussion on such processes concerning similar reactions, e.g., associated with sulphate radical-based advanced oxidation processes (SR-AOP), could, in the future, be enriched by similar means. It can be concluded that, with the rapid growth of computational power, QCC can replace most of the experimental investigations related to the pollutant’s remediation in the future; at the same time, experiments could be pushed aside for quality assessment only.</p>
</abstract>

Environmental pollution due to humankind’s often irresponsible actions has become a serious concern in the last few decades. Numerous contaminants are anthropogenically produced and are being transformed in ecological systems, which creates pollutants with unknown chemical properties and toxicity. Such chemical pathways are usually examined in the laboratory, where hours are often needed to perform proper kinetic experiments and analytical procedures. Due to increased computing power, it becomes easier to use quantum chemistry computation approaches (QCC) for predicting reaction pathways, kinetics, and regioselectivity. This review paper presents QCC for describing the oxidative degradation of contaminants by advanced oxidation processes (AOP, i.e., techniques utilizing •OH for degradation of pollutants). Regioselectivity was discussed based on the Acid Blue 129 compound. Moreover, the forecasting of the mechanism of hydroxyl radical reaction with organic pollutants and the techniques of prediction of degradation kinetics was discussed. The reactions of •OH in various aqueous systems (explicit and implicit solvation) with water matrix constituents were reviewed. For example, possible singlet oxygen formation routes in the AOP systems were proposed. Furthermore, quantum chemical computation was shown to be an excellent tool for solving the controversies present in the field of environmental chemistry, such as the Fenton reaction debate [main species were determined to be: •OH < pH = 2.2 < oxoiron(IV)]. An ongoing discussion on such processes concerning similar reactions, e.g., associated with sulphate radical-based advanced oxidation processes (SR-AOP), could, in the future, be enriched by similar means. It can be concluded that, with the rapid growth of computational power, QCC can replace most of the experimental investigations related to the pollutant’s remediation in the future; at the same time, experiments could be pushed aside for quality assessment only.

Do We Still Need a Laboratory to Study Advanced Oxidation Processes? A Review of the Modelling of Radical Reactions used for Water Treatment

Institute for Nanomaterials, Advanced Technologies and Innovation

Ecological Chemistry and Engineering S

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Environmental pollution due to humankind’s often irresponsible actions has become a serious concern in the last few decades. Numerous contaminants are...

Do We Still Need a Laboratory to Study Advanced Oxidation Processes? A Review of the Modelling of Radical Reactions used for Water Treatment

Published Online: Apr 23, 2021

Page range: 11 - 28

DOI: https://doi.org/10.2478/eces-2021-0002

Keywords
advanced oxidation processes, water treatment, wastewater treatment, Fenton process, radical chemistry, singlet oxygen, Density Functional Theory (DFT), quantum chemical computations

© 2021 Stanisław Wacławek, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Do We Still Need a Laboratory to Study Advanced Oxidation Processes? A Review of the Modelling of Radical Reactions used for Water Treatment

Published Online: Apr 23, 2021

Page range: 11 - 28

DOI: https://doi.org/10.2478/eces-2021-0002

Keywordsadvanced oxidation processes, water treatment, wastewater treatment, Fenton process, radical chemistry, singlet oxygen, Density Functional Theory (DFT), quantum chemical computations

© 2021 Stanisław Wacławek, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Keywords
advanced oxidation processes, water treatment, wastewater treatment, Fenton process, radical chemistry, singlet oxygen, Density Functional Theory (DFT), quantum chemical computations