Zhang Xiaohui, Xu Xiaoqian, Zhang Zeya, Pei Liang, Han Tongshun
Engineering Research Center of Coal-Based Ecological Carbon Sequestration Technology of the Ministry of Education, Key Laboratory of Graphene Forestry Application of National Forest and Grass Administration, Shanxi Datong University, Datong 037009, China.
Xinjiang Institute of Ecology and Geography, Chinese Academy of Sciences, Urumqi 830011, China.
Toxics. 2024 Dec 29;13(1):23. doi: 10.3390/toxics13010023.
The high-efficiency ball milling treatment technology primarily combines the excitation of oxidation processes with high-speed physical collisions, thereby promoting the reaction processes and enhancing the degradation effectiveness of materials. This technology has gained widespread attention in recent years for its application in the degradation of organic solid chemical pollutants. In this study, quantum chemical density functional theory (DFT) was employed to first analyze the impact of electron addition and subtraction on molecular chemical bonds. The molecular energies of the target pollutants and their possible intermediates were then calculated, and the theoretical energies required for the degradation pathways of the target organic compounds under oxidative-enhanced ball milling were computed. This further validated the accuracy of the ball milling experimental results. The theoretical energy required for the complete mineralization of solid organic chemicals through ball milling degradation was calculated, with values of 16,730.74 kJ/mol for lindane, 20,162.46 kJ/mol for tetrabromobisphenol A, 10,628.04 kJ/mol for sulfamethoxazole, and 4867.99 kJ/mol for trimethoprim. By combining different ball milling experimental conditions, the theoretical reaction time required for the complete mineralization of the target organic chemicals can be calculated. The comparison of theoretical calculations with the experimental results provides new insights into the ball milling degradation process and degradation pathways of the target pollutants.
高效球磨处理技术主要将氧化过程的激发与高速物理碰撞相结合，从而促进反应过程并提高材料的降解效率。近年来，该技术因其在有机固体化学污染物降解方面的应用而受到广泛关注。在本研究中，首先采用量子化学密度泛函理论（DFT）分析电子得失对分子化学键的影响。然后计算目标污染物及其可能中间体的分子能量，并计算氧化增强球磨条件下目标有机化合物降解途径所需的理论能量。这进一步验证了球磨实验结果的准确性。计算了通过球磨降解使固体有机化学品完全矿化所需的理论能量，林丹为16730.74 kJ/mol，四溴双酚A为20162.46 kJ/mol，磺胺甲恶唑为10628.04 kJ/mol，甲氧苄啶为4867.99 kJ/mol。通过结合不同的球磨实验条件，可以计算出目标有机化学品完全矿化所需的理论反应时间。理论计算结果与实验结果的比较为目标污染物的球磨降解过程和降解途径提供了新的见解。
