Molecular Simulation And Experimental Studies Of Phenol Adsorption In Metal-Organic Frameworks

Metal-Organic Frameworks (MOFs) are a kind of new nanoporous materials with the similar structure to zeolites. They have many good performances such as large surface area, high stability, variable structures and so on. So MOFs have been applied to the fields of gas storage, water treatment, catalysis and biochemistry, etc. In this work, we carried out a combined molecular simulation and experimental studies of phenol adsorption in MOFs.In this work, the phenol adsorption properties of MILs, UiOs, ZIFs and COFs materials were studied by GCMC simulation method. The results show that the adsorption process is influenced by the polarity of functional group, metal centers, surface area, pore types and so on. Then, we select the MIL-53(Al,Cr) materials to do further research,to determine the structure-property relationships of MOFs for phenol adsorption.We synthesized the MIL-53(Al, Cr) using hydrothermal synthesis method, and a series of characterization were performed determine the properties of the synthetic materials including XRD, SEM, TGA. The synthesized MIL-53(Al) was used in phenol adsorption in waste water treatment. The results show that the process of phenol adsorption in waste water is quick exothermic process, and surface diffusion is the main process. From adsorption isotherms, we know that the phenol adsorption process in MIL-53(Al) is monolayer adsorption process, and the adsorption quantity of MIL-53(Al) is higher than that in the reported MIL-53(Cr) and other zeolites and activated carbon materials. Therefore, MIL-53(Al) is promising for phenol separation from waste water.