ZIF-67 的简易合成及其对废水中甲基绿的吸附：整合分子模型和实验证据以理解去除机制。
Facile Synthesis of ZIF-67 for the Adsorption of Methyl Green from Wastewater: Integrating Molecular Models and Experimental Evidence to Comprehend the Removal Mechanism.
机构信息
Department of Chemistry, University of Sialkot, Sialkot 51300, Pakistan.
School of Chemistry and Chemical Engineering, Linyi University, Linyi 276000, China.
出版信息
Molecules. 2022 Dec 1;27(23):8385. doi: 10.3390/molecules27238385.
Organic dyes with enduring colors which are malodorous are a significant source of environmental deterioration due to their virulent effects on aquatic life and lethal carcinogenic effects on living organisms. In this study, the adsorption of methyl green (MG), a cationic dye, was achieved by using ZIF-67, which has been deemed an effective adsorbent for the removal of contaminants from wastewater. The characterization of ZIF-67 was done by FTIR, XRD, and SEM analysis. The adsorption mechanism and characteristics were investigated with the help of control batch experiments and theoretical studies. The systematical kinetic studies and isotherms were sanctioned with a pseudo-second-order model and a Langmuir model (R = 0.9951), confirming the chemisorption and monolayer interaction process, respectively. The maximum removal capacities of ZIF-67 for MG was 96% at pH = 11 and T = 25 °C. DFT calculations were done to predict the active sites in MG by molecular electrostatic potential (MEP). Furthermore, both Molecular dynamics and Monte Carlo simulations were also used to study the adsorption mechanism.
具有持久颜色和恶臭的有机染料因其对水生生物的剧毒作用和对生物体的致命致癌作用，是环境恶化的一个重要来源。在这项研究中，使用 ZIF-67 实现了阳离子染料甲绿（MG）的吸附，ZIF-67 被认为是一种从废水中去除污染物的有效吸附剂。通过 FTIR、XRD 和 SEM 分析对 ZIF-67 进行了表征。借助控制批实验和理论研究，研究了吸附机制和特性。系统的动力学研究和等温线分别由拟二级模型和朗缪尔模型（R = 0.9951）批准，分别证实了化学吸附和单层相互作用过程。在 pH = 11 和 T = 25°C 时，ZIF-67 对 MG 的最大去除容量为 96%。通过分子静电势（MEP）进行了密度泛函理论（DFT）计算，以预测 MG 中的活性位点。此外，还使用分子动力学和蒙特卡罗模拟来研究吸附机制。
Zotero 插件