Dynamics of the ultra-stable Y molecular sieves-water interface in the rapid adsorption of diazepam: A combined experimental and computational study

文献类型： 外文期刊

第一作者： Si, Wenshuai

作者： Si, Wenshuai;Wu, Nan;Guo, Can;Bai, Bing;Huo, Kaixuan;Wang, Shouying;Si, Wenshuai;Xu, Fei;Zhang, Ying

作者机构：

关键词： Diazepam; Ultra-stable Y molecular sieves; Wastewater treatment; Adsorption; Density functional theory

期刊名称：COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS （ 影响因子：5.4； 五年影响因子：5.2 ）

ISSN： 0927-7757

年卷期： 2025 年 723 卷

页码：

收录情况： SCI

摘要： Diazepam, an emerging pharmacologically active compound, has been frequently detected in aqueous environments, posing significant risks to both human and animal health. In this work, the removal of diazepam from water was achieved through adsorption using ultra-stable Y (USY) molecular sieves. Systematic investigations were conducted to evaluate the effects of key parameters (pH, ionic strength, and adsorbent dosage) on adsorption efficiency. In addition, the adsorption kinetics and behavior of diazepam on USY were investigated using four adsorption kinetic models (pseudo-first-order, pseudo-second-order, Elovich, and intra-particle diffusion), as well as four isothermal adsorption models (Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich), the results indicated that the adsorption of diazepam on USY was more consistent with the pseudo-second-order kinetic model and the Langmuir model, with theoretical maximum adsorption of 185.07 mg.g-1. More importantly, the adsorption mechanism of diazepam was analyzed by density functional theory and molecular dynamics, and diazepam molecules were stably adsorbed in molecular sieve pores through van der Waals force and electrostatic interaction in the water molecular medium. The binding sites were mainly concentrated on the oxygen atoms of molecular sieve and the methyl and benzene rings of diazepam. Moreover, USY exhibited excellent reusability and stability, and the spiked recovery rates in real samples ranged from 92.8 % to 101.8 % with an RSD of less than 5 %. This demonstrates the promising potential of USY as a highperformance adsorbent for emerging contaminants.

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