吸附
氮化硼
密度泛函理论
噻虫啉
轨道能级差
化学
计算化学
化学物理
范德瓦尔斯力
益达胺
啶虫脒
杀虫剂
材料科学
分子
物理化学
有机化学
噻虫嗪
农学
生物
作者
Shreyas S. Dindorkar,Raj Vardhan Patel,Anshul Yadav
标识
DOI:10.1016/j.colsurfa.2022.129550
摘要
In recent years, the concerns over the contamination of water resources due to pesticides and their residues have risen. To address this issue, the present study investigates the adsorption of some commonly used pesticides (acetamiprid, clothianidin, imidacloprid, thiacloprid and tri-allate) on monolayer boron nitride nanosheets (BNNs) from wastewater based on the first-principle density functional theory. A standard B3LYP model and 6-311G basis set were used to obtain the electrostatic potential maps, the density of states plot and HOMO-LUMO energy distributions. The feasibility of adsorption was confirmed from the adsorption energy calculations. The recovery time values were evaluated to examine the recovery of BNNs sheets after the adsorption. The electrostatic potential maps examined the local electron density distribution over the pesticides before and after adsorption. Quantum mechanical descriptors were evaluated to understand the chemical activity of the species involved in the process. The HOMO-LUMO distribution and DOS plots indicated that HOMOs of pesticides play an important role in the interactions. The quantum descriptors indicated weak interactions between pesticides and BNNs. The RDG and NCI plots confirmed the dominance of Van der Waals forces during adsorption interactions and showed that the forces operate to a greater extent during adsorption of imidacloprid.
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