<br>伊利石粘土吸附去污百菌清的 DFT 研究,Chemistry Afr
伊利石粘土吸附去污百菌清的 DFT 研究
Chemistry Africa
(
IF
2.3
)
Pub Date : 2024-10-07
, DOI:
10.1007/s42250-024-01065-3
Wilfried G. Kanhounnon, Ezékiel Lokonon, Orou Abdal Afiz Bana N’Douro, Guy A. S. Atohoun, Gaston A. Kpotin
百菌清等农药在农业中的使用可以实现农业生产的集约化以满足市场需求。然而，地面清洗13825404095百菌清的利用会因其转化产物 (TP) 导致地下水和饮用水污染。因此，需要从受污染的水中去除百菌清，以避免人类和生态系统接触污染物及其总磷。吸附是最适合回收农药的技术。基于在 VASP 模拟代码中实现的密度泛函理论，目前的工作评估了百菌清在伊利石表面的吸附，伊利石是世界各地丰富的粘土，特别是在贝宁。目前的工作表明，百菌清在伊利石上的吸附是放能的，主要涉及范德华相互作用和氢键。因此，伊利石似乎是水净化过滤器设计的良好候选者。
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DFT Study of Chlorothalonil Adsorption on Illite Clay for Depollution
The use of pesticides such as chlorothalonil in agriculture allows agricultural production intensification for satisfying the market demand. However, chlorothalonil utilization leads to groundwater and drinking contamination with its transformation products (TPs). Hence, chlorothalonil needs to be removed from contaminated water to avoid humans and ecosystems exposure to the pollutant and its TPs. Adsorption is the most suitable technique for recovering pesticides. Based on Density Functional Theory as implemented in VASP simulation code, the present work assessed the adsorption of chlorothalonil on the surface of illite, which is an abundant clay throughout the world, particularly in Benin. The present work showed that chlorothalonil adsorption on illite is exoenergetic, involving mainly van der Waals interactions and hydrogen bonds. Therefore, illite appears as a good candidate for the design of water depollution filters.