Adsorption performance of MXenes with terminating groups (−O, −(OH) and −F) and interlayer spacing for bisphenol A: The density functional theory and molecular dynamic simulations

被引：0

作者：

Wang, Yuhua ^{[1
]}

Wang, Weihua ^{[2
]}

Zhang, Zhiqiang ^{[3
]}

Li, Ping ^{[2
]}

机构：

[1] Administrative Office of Laboratory and Equipment, Qufu Normal University, Shandong, Qufu

[2] College of Chemistry and Chemical Engineering, Qufu Normal University, Shandong, Qufu

[3] Department of Material and Chemical Engineering, Zhengzhou University of Light Industry, Henan, Zhengzhou

来源：

Journal of Molecular Liquids | 2025年 / 421卷

关键词：

Adsorption; Bisphenol A; MXenes;

D O I：

10.1016/j.molliq.2025.126851

中图分类号：

学科分类号：

摘要：

This study examined the effect of the terminating groups (−O, −(OH) and −F) of MXenes on bisphenol A (BPA) adsorption, while also using the interlayer spacing of the membrane to increase its adsorption behavior. In the family of MXenes, Ti3C2Ox, Ti3C2(OH)x and Ti3C2Fx were constructed and simulated to determine their adsorption mechanisms for BPA in both gas and aqueous phase using the computational methods. Herein, the density functional theory (DFT) and Grand Canonical Monte Carlo (GCMC) methods were mainly used to analyze the adsorption energy of MXenes for gaseous BPA, examining factors such as structural properties, adsorption capacity, adsorption sites, as well as the influence of temperature and pressure on adsorption performance. The findings revealed that MXenes with −O and −(OH) terminating groups exhibited higher adsorption energies compared to those with −F, resulting in a greater adsorption capacity (specifically, Ti3C2(OH)x > Ti3C2Ox > Ti3C2Fx). These MXenes structural analysis suggested that the stronger adsorption energies of BPA on Ti3C2(OH)x and Ti3C2Ox were the Van der Waals force and hydrogen bond between MXenes and BPA. The results of molecular dynamic (MD) simulation analysis indicated that Ti3C2(OH)x and Ti3C2Ox still showed excellent adsorption capacity of BPA even in the presence of water competition adsorption. The adsorption capacity of BPA by MXenes increased with the increase of the membrane interlayer spacing, regardless of whether BPA was in gas phase or aqueous solution. Surprisingly, with the increase of interlayer spacing, the adsorbed BPA was more likely to stay in the void of the membrane Ti3C2Ox and Ti3C2(OH)x, and pass through the void of the film Ti3C2Fx to enter the penetration zone. © 2025 Elsevier B.V.

引用

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