Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic Pollutants
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 re...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-12-01
|
| Series: | Toxics |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2305-6304/13/1/23 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832587460510482432 |
|---|---|
| author | Xiaohui Zhang Xiaoqian Xu Zeya Zhang Liang Pei Tongshun Han |
| author_facet | Xiaohui Zhang Xiaoqian Xu Zeya Zhang Liang Pei Tongshun Han |
| author_sort | Xiaohui Zhang |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-d740da9dde7d44b0afc608f1c6d376ee |
| institution | Kabale University |
| issn | 2305-6304 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Toxics |
| spelling | doaj-art-d740da9dde7d44b0afc608f1c6d376ee2025-01-24T13:50:58ZengMDPI AGToxics2305-63042024-12-011312310.3390/toxics13010023Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic PollutantsXiaohui Zhang0Xiaoqian Xu1Zeya Zhang2Liang Pei3Tongshun Han4Engineering 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, ChinaEngineering 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, ChinaEngineering 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, ChinaXinjiang Institute of Ecology and Geography, Chinese Academy of Sciences, Urumqi 830011, ChinaEngineering 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, ChinaThe 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.https://www.mdpi.com/2305-6304/13/1/23quantum chemistrymechanochemistrydegradation pathwayorganic pollutants |
| spellingShingle | Xiaohui Zhang Xiaoqian Xu Zeya Zhang Liang Pei Tongshun Han Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic Pollutants Toxics quantum chemistry mechanochemistry degradation pathway organic pollutants |
| title | Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic Pollutants |
| title_full | Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic Pollutants |
| title_fullStr | Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic Pollutants |
| title_full_unstemmed | Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic Pollutants |
| title_short | Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic Pollutants |
| title_sort | exploration of quantum chemistry methods to explain mechanism of mechanochemical degradation of typical organic pollutants |
| topic | quantum chemistry mechanochemistry degradation pathway organic pollutants |
| url | https://www.mdpi.com/2305-6304/13/1/23 |
| work_keys_str_mv | AT xiaohuizhang explorationofquantumchemistrymethodstoexplainmechanismofmechanochemicaldegradationoftypicalorganicpollutants AT xiaoqianxu explorationofquantumchemistrymethodstoexplainmechanismofmechanochemicaldegradationoftypicalorganicpollutants AT zeyazhang explorationofquantumchemistrymethodstoexplainmechanismofmechanochemicaldegradationoftypicalorganicpollutants AT liangpei explorationofquantumchemistrymethodstoexplainmechanismofmechanochemicaldegradationoftypicalorganicpollutants AT tongshunhan explorationofquantumchemistrymethodstoexplainmechanismofmechanochemicaldegradationoftypicalorganicpollutants |