Advancements in wastewater Treatment: A computational analysis of adsorption characteristics of cationic dyes pollutants on amide Functionalized-MOF nanostructure MIL-53 (Al) surfaces

MOFs as Versatile Catalysts: Synthesis Strategies and Applications in Value-Added Compound Production

“…Combined surfactant-free spray-assisted and the colloidal deposition methods of the metal nanoparticle on the MOF and MOF + were used to prepare Pt NPs, including an average size of 2.6 ± 0.3 nm and the deposited-on Co-MOF-74@(Pt@Fe 2 O 3 ), respectively. , By using the MOF + technique, Fe 2 O 3 deposited on the MOF surface containing of phenol ligand to form Co-MOF-74@(Pt@Fe 2 O 3 ). The catalyst activity exhibited 63% conversion with 100% selectivity for cinnamaldehyde reduction to cinnamyl alcohol by hydrogenation within 1 h. Zhan et al fabricated the Cu 2 O@HKUST-1@Au hybrid material by application of the galvanic replacement between Cu 2 O and HAuCl 4 .…”

“…MOFs can be introduced as ideal candidates for heterogeneous catalysis for reactions due to (i) physicochemical properties, (ii) the hybrid inorganic/organic structures, (iii) the existence of uncoordinated metal sites and accessible organic sections, (iv) the suitable design of drug delivery systems, and (v) porous systems. MOFs have been introduced successfully as catalysts due to the chemical and structural diversity that can be revealed as effective differences for reactions compared to other traditional catalysts. − MOFs are a family of high nanoporous crystalline materials that are used as heterogeneous chemical catalysis to coordinate polymerization reactions. MOFs can consist of inorganic nodes (metal ions or clusters) and multitopic organic molecules (linkers) via self-assembly to make porous materials .…”

Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan)

“…Traditional pharmaceutical waste disposal methods, relying on experimental approaches, can be laborious and costly. Computational methodologies offer efficient alternatives, such as molecular simulation. − These tools predict adsorption processes, assess efficacy against pollutants, and expedite the adsorbent discovery, providing invaluable insights for environmental reparation. − Molecular simulation empowers researchers in the field of pharmaceutical pollutant removal to develop effective adsorbents and investigate their adsorption and physicochemical properties with incredible precision, paving the way for improved environmental remediation strategies and verifying experimental findings. ,− Salahshoori et al utilized carboxylic acid-functionalized MIL-53 (Al) for removing pharmaceutical pollutants through molecular simulations. Functionalization improved the adsorption affinity, demonstrating the potential of such MOFs as promising solutions for pollutant removal.…”

pH-Sensitive adsorption of gastrointestinal drugs (famotidine and pantoprazole) as pharmaceutical pollutants by using the Au-doped@ZIF-90-glycerol adsorbent: insights from computational modeling

“…[47][48][49] Molecular dynamics (MD), Monte Carlo (MC), and quantum mechanics (QM) are powerful molecular simulation methods that can be utilized to investigate pollutant adsorption with adsorbents. 15,[50][51][52][53][54][55] These methods can predict adsorption properties at the molecular level, simulate large molecule numbers efficiently, and offer molecular-level insight into adsorption. 56,57 Furthermore, they allow for the optimization of adsorbent properties and the prediction of pollutant behaviour in different environments, leading to the development of more effective adsorbents for various applications.…”