基于二维过渡金属碳化物(V2CTx)的吸附剂提高对水中环境中ops -染料污染物的吸附能力

IF 5.7 3区 环境科学与生态学 Q1 WATER RESOURCES
Ali Bina, Heidar Raissi
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引用次数: 0

摘要

利用高效、长寿命的底物来修复水污染或去除污染物分子是非常重要和具有挑战性的。具有末端官能团的二维(2D)过渡金属碳化物(MXenes)的吸附和广泛应用为有机芳香族污染物的分离提供了巨大的潜力。在这项工作中,设计了MXenes家族的二维底物V2CTx,利用基于牛顿定律的分子动力学模拟技术研究了几种类型的染料有机污染物在水相中的吸附行为。设计了几个仿真盒,分为两组,离散仿真盒和共加载(Mxn-Mix)盒。采用均方根偏差、相互作用能、径向分布函数、均方位移、氢键数和接触数等分析方法对结果进行了分析。模拟结果和相互作用能表明,所使用的染料分析物均能与MXene (Mxn)相互作用,表明MXene是一种有效的吸附污染物分子的吸附剂。我们的结果证实了V2CTx底物对分析物的吸附过程是选择性的。吸附行为分析表明,所有系统的加载过程都是自发的,在离散和Mxn-Mix模拟盒中,最稳定的配合物的相互作用能分别为- 149.95和- 104.85 kJ/mol,对应于结晶紫和亮蓝分析物。这种强吸附可归因于分析物的阳离子性质及其亲核芳香族部分,这对这些分子的吸附产生了强的相互作用。HB和π -π相互作用也负责染料分子在这里的吸附。所得结果还表明,除阳离子性质外,其他因素,如分子结构的线性,染料分子的电荷和被测污染物的分子质量,在吸附过程中是有效的。目前的研究表明,Mxn纳米结构是一种优良的吸附剂基质,对水中有机染料具有较高的分离效率。希望本研究能为今后其他目标污染物的研究提供很好的参考。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A strategy to improve the adsorption capacity of OPs-dye pollutants from the aqueous environment using adsorbents based on 2D transition metal carbides (V2CTx)

Remediation of water pollution or removal of pollutant molecules by efficient substrates with long life is very important and challenging. Techniques based on adsorption and extensive use of two-dimensional (2D) transition metal carbides (MXenes) with the presence of terminal functional groups have provided a high potential in the separation of organic aromatic pollutants. In this work, a 2D substrate of the MXenes family named V2CTx is designed to investigate the adsorption behavior of several types of dye organic pollutants using the molecular dynamics simulation technique based on Newton’s laws in the aqueous phase. Several simulation boxes are designed, which are placed in two groups, discrete simulation boxes and co-loading (Mxn-Mix) boxes. Several analyses, including root-mean-square deviation, interaction energies, radial distribution function, mean square displacement, hydrogen bond (HB) number, and the number of contacts, have been used to analyze the results. The simulation results and interaction energy show that all the dye analytes used can interact with MXene (Mxn), which indicates that MXene can be an effective adsorbent to remove pollutant molecules. Our results confirm that the adsorption process of analytes by V2CTx substrate is selective. The analysis of adsorption behavior shows that the loading process is spontaneous in all systems, and the values of the interaction energy for the most stable complexes are −149.95 and −104.85 kJ/mol corresponding to crystal violet and brilliants blue analytes, respectively, in both groups of discrete and Mxn-Mix simulation boxes. The strong adsorption can be attributed to the cationic nature of analytes and their nucleophilic aromatic parts, which caused strong coul interactions for the adsorption of these molecules. The HB and π–π interactions are also responsible for the adsorption of dye molecules here. The obtained results also indicate that in addition to the cationic nature, other factors, such as the linearity of the molecular structures, the charge of the dye molecules, and the molecular mass of the tested pollutants, are effective in the adsorption process. Current studies show that the Mxn nanostructure is an excellent substrate of adsorbent material that has high efficiency for the separation of organic dyes in aqueous media. It is hoped that this research can be a very good class for other target pollutants in the future.

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来源期刊
Applied Water Science
Applied Water Science WATER RESOURCES-
CiteScore
9.90
自引率
3.60%
发文量
268
审稿时长
13 weeks
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