吸附
化学
范德瓦尔斯力
分子
蛭石
密度泛函理论
自然键轨道
化学吸附
氢键
计算化学
邻苯二甲酸
化学物理
结晶学
无机化学
物理化学
有机化学
材料科学
复合材料
作者
Nguyen Ngoc Tri,Minh Tho Nguyen,Nguyễn Tiến Trung
出处
期刊:Surface Science
[Elsevier]
日期:2020-05-01
卷期号:695: 121588-121588
被引量:7
标识
DOI:10.1016/j.susc.2020.121588
摘要
The adsorption processes of β-lactam antibiotics including ampicillin (AP), amoxicillin (AX) and benzylpenicillin (BP) on the vermiculite surface were investigated using density functional theory computations. The C09-vdW density functional was used to include van der Waals interactions for determination of the most stable configurations governing the interactions between AP, AX and BP molecules and the vermiculite surface. Each molecule prefers to arrange horizontally on the surface to form both Mg∙∙∙S and Mg∙∙∙π contacts, or two Mg∙∙∙O electrostatic interactions between S atom in CS, π-electrons of benzene ring or O atoms of -COOH, OH groups in molecules and Mg2+ sites on surface. Remarkably, an important role of Mg∙∙∙π interaction in the complex stabilization has been observed for the first time. These are strong chemisorption processes with adsorption energies ranging from −72 to −78 kcal.mol−1. AIM calculations show a significant contribution of Mg∙∙∙O/S/π interactions and OH∙∙∙O hydrogen bonds to the complex stabilization. Formation and role of different interactions on the stability of complexes were thoroughly examined by MOs and EDTs analysis based on NBO approach. Overall, vermiculite, a clay mineral, emerges to offer an efficient adsorption surface and can be used as a material to remove antibiotic molecules from waste water sources.
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