Molecular Simulation Study Of Natural Gas Purification In Metal-Organic Frameworks And The Synthesis And Catalytic Properties Of Cu-BTC

Metal-Organic Frameworks (MOFs), which have extremely high surface areas, porosities, and rich variety in structure, are promising new porous materials with potential applications in gas storage, separation, catalysis and so on. Du to the chemical diversity and complex structure of MOFs, traditional methods are difficult to conduct systematic studies. Therefore, computational chemistry is necessary to provide theoretical guidance for the design of MOFs. In this work, a systematic study on gas separation in MOFs was carried out using molecular simulation. Furthermore, we synthesized Cu-BTC and investigated its catalytic property. The main contents and findings are summarized as follows:(1) A systematic molecular simulation study was performed to investigate the separation of CH4/N2 in 32 MOFs at 298 K and 0-3.0 MPa. The results show that the pore size of the MOFs is the main factor that affects the separation selectivity.(2) In this work, Cu-BTC was synthesized by the hydrothermal method and was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), etc. which shows that the quality of the Cu-BTC is excellent for further study.(3) We investigated the catalytic property of the Cu-BTC by the benzyl alcohol oxidation, isomerization of a-pinene, the cyclohexene oxidation, the styrene oxidation, the preparation of the ethyl methyl carbonate, etc. The results show that the Cu-BTC shows catalytic activity only in the benzyl alcohol oxidation. In addition, the effects of temperature, reaction time, solvents, catalyst dosage, and oxidant dosage were studied also.