Статья

Facile Synthesis of ZIF-67 for the Adsorption of Methyl Green from Wastewater: Integrating Molecular Models and Experimental Evidence to Comprehend the Removal Mechanism

Muniba IkramDepartment of Chemistry, University of Sialkot, Sialkot 51300, PakistanSadaf MutahirDepartment of Chemistry, University of Sialkot, Sialkot 51300, PakistanMuhammad HumayunWuhan National Laboratory for Optoelectronics, School of Optical and Electronics Information, Huazhong University of Science and Technology, Wuhan 430074, ChinaMuhammad Asim KhanDepartment of Chemistry, University of Sialkot, Sialkot 51300, PakistanJehan Y. Al‐HumaidiDepartment of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi ArabiaMoamen S. RefatDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaAmr S. AbouziedDepartment of Pharmaceutical Chemistry, College of Pharmacy, University of Hail, Hail 81442, Saudi Arabia

2022en

ABI

Аннотация

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 (R2 = 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.

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Идентификаторы

DOI: 10.3390/molecules27238385

Цитирования и источники

Цитирований: 6Использованных источников: 0

Показатели — AkademScholar