Efficient removal of two anionic dyes by a highly robust zirconium based metal organic framework from aqueous medium: Experimental findings with molecular docking study
“…Further, MIL-53 is a group of MOFs produced by the Lavoisier Institute, which is a white powder with the chemical formula of [Al (OH) [(O 2 C)–C 6 H 4 –(CO 2 )]. Owing to the unique surface area, porosity, pores shape, size tunability, and adsorptive nature, MIL-53(Al), among the MILs family, can efficiently stimulate the scientific society 11 , 12 . MOFs are used in different fields such as catalysis, separation, gas storage, and drug delivery.…”
The present study aims at investigating sonochemically synthesized MIL-53(Al) and its applications in adsorption lead ions from aqueous solution. XRD, FESEM, BET, and FTIR analyses were employed to identify and characterize MIL-53(Al). The ultrasonic-assisted synthesis procedure results in reducing the synthesis time to 24 h; however, the conventional synthesis of MIL-53(Al) takes 3 days. Applying ultrasonic waves also leads to increase of the specific surface area up to 50% more than that of synthesized by the conventional method, as well as creating the hierarchical MIL-53(Al) structure which reduces the mass transfer limitation of ions into internal micropores. The optimum conditions for removing lead ions are pH of 6, Pb+2 ion concentration of 20 mg/L, contact time of 60 min, adsorbent dose of 0.04 g, and temperature of 318 K with the removal efficiency of 97.63%. The experimental adsorption equilibrium and kinetic data fit the Langmuir isotherm and pseudo-second-order kinetic models, respectively. Moreover, the usage of sonochemically synthesized MIL-53(Al), for the first time as an adsorbent in heavy metal removal points to the great potential of this new environmentally-friendly adsorbent in removing lead ions from aqueous solutions
“…Further, MIL-53 is a group of MOFs produced by the Lavoisier Institute, which is a white powder with the chemical formula of [Al (OH) [(O 2 C)–C 6 H 4 –(CO 2 )]. Owing to the unique surface area, porosity, pores shape, size tunability, and adsorptive nature, MIL-53(Al), among the MILs family, can efficiently stimulate the scientific society 11 , 12 . MOFs are used in different fields such as catalysis, separation, gas storage, and drug delivery.…”
The present study aims at investigating sonochemically synthesized MIL-53(Al) and its applications in adsorption lead ions from aqueous solution. XRD, FESEM, BET, and FTIR analyses were employed to identify and characterize MIL-53(Al). The ultrasonic-assisted synthesis procedure results in reducing the synthesis time to 24 h; however, the conventional synthesis of MIL-53(Al) takes 3 days. Applying ultrasonic waves also leads to increase of the specific surface area up to 50% more than that of synthesized by the conventional method, as well as creating the hierarchical MIL-53(Al) structure which reduces the mass transfer limitation of ions into internal micropores. The optimum conditions for removing lead ions are pH of 6, Pb+2 ion concentration of 20 mg/L, contact time of 60 min, adsorbent dose of 0.04 g, and temperature of 318 K with the removal efficiency of 97.63%. The experimental adsorption equilibrium and kinetic data fit the Langmuir isotherm and pseudo-second-order kinetic models, respectively. Moreover, the usage of sonochemically synthesized MIL-53(Al), for the first time as an adsorbent in heavy metal removal points to the great potential of this new environmentally-friendly adsorbent in removing lead ions from aqueous solutions
“…Due to the adsorption behavior of UiO-66 (a Zirconium (Zr) based metal organic framework (MOF)) it can be used to remove pollutants, like anionic dye molecules Congo red (CR) from water [ 112 ]. To understand the absorption of Congo red dye by UiO-66, Panda et al have performed molecular docking study between Congo red dye (CR) and UiO-66 by AutoDock Vina tool using Lamarckian genetic algorithm (LGA) and the docked complex result found in the docking study is shown in Fig.…”
Section: Docking In Organic Inorganic and Hybrid Systemsmentioning
confidence: 99%
“… Fig. 13 Organic–inorganic-hybrid MOF—organic dye molecule complex [ 112 ]. Complex structure of congo red dye (CR) (yellow color) with UiO-66 (a Zr (IV) based metal organic framework (MOF)) (gray and red) using ball-and-stick representation after docking study using AutoDock Vina [ 55 , 95 ].…”
Section: Docking In Organic Inorganic and Hybrid Systemsmentioning
Molecular docking simulation is a very popular and well-established computational approach and has been extensively used to understand molecular interactions between a natural organic molecule (ideally taken as a receptor) such as an enzyme, protein, DNA, RNA and a natural or synthetic organic/inorganic molecule (considered as a ligand). But the implementation of docking ideas to synthetic organic, inorganic, or hybrid systems is very limited with respect to their use as a receptor despite their huge popularity in different experimental systems. In this context, molecular docking can be an efficient computational tool for understanding the role of intermolecular interactions in hybrid systems that can help in designing materials on mesoscale for different applications. The current review focuses on the implementation of the docking method in organic, inorganic, and hybrid systems along with examples from different case studies. We describe different resources, including databases and tools required in the docking study and applications. The concept of docking techniques, types of docking models, and the role of different intermolecular interactions involved in the docking process to understand the binding mechanisms are explained. Finally, the challenges and limitations of dockings are also discussed in this review.
Graphical abstract
“…All the starting materials and solvents were purchased from commercial suppliers (Alfa Aesar, Haverhill, MA, USA, Across Organics, Geel, Belgium and Tokyo Chemical Industry, Inc., Tokyo, Japan), and used without further purification. UiO-66 was prepared following the procedure in the literature [28,29] with slight modifications. In a typical method for the synthesis of UiO-66 MOF, ZrCl 4 is used as the metal source and Benzene-1,4-dicarboxylic acid, BDC-H 2 , is used as the linker at a 1:1 ratio.…”
Metal–Organic Frameworks (MOFs) can be a good alternative to conventional catalysts because they are non-toxic and can be selective without compromising efficiency. Nano MOFs such as UiO-66 have proven themselves to be competitive in the catalytic family. In this study, we report the excellent catalytic behavior of UiO-66 MOF in the reduction of a model reaction: 4-Nitrophenol (4-NP) to 4-Aminophenol (4-AP) over MOF-5 (Zn-BDC) and MIL-101 (Fe-BDC). Nano UiO-66 crystals were synthesized by a hydrothermal process and characterized by Powder X-ray Diffraction, Diffused Reflectance UV-Vis spectroscopy, Scanning Electron Microscopy, and Transmission Electron Microscopy. The catalysts’ performance during the hydrogenation reduction reaction from 4-NP to 4-AP was investigated in the presence of a reducer, NaBH4. The UiO-66 nano crystals exhibited excellent catalytic behavior owing to its large surface area and Lewis acidic nature at the metal nodes. Furthermore, UiO-66 showed excellent recyclability behavior, verified during repeated consecutive use in a sequence. The catalyst yielded similar catalytic behavior during the reduction of nitrophenols at each cycle, which is a novel finding.
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