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Abstract
Molecular dynamics (MD), grand canonical Monte Carlo (GCMC) and ideal adsorbed solution theory (IAST) were used to study the structures and gas adsorption properties of MIL-53(M)[M=Cr, Fe, Sc, Al] metal organic framework (MOF) materials. The results show that the volumes of those MOF materials increase significantly at high temperature. By analyzing the adsorption isotherms, we found that the temperature had a paramount effect on the gas adsorption behaviors of these MOF materials. For MIL-53(Cr), the orders of the quantities of adsorbed gases were CH4>N2>CO2>H2S, CH4>H2S>CO2>N2 and CH4>CO2>H2S>N2 at 100K, 293K and 623K, respectively. We also calculated the adsorption of several combinations of two gases by MIL-53(Cr) at 293K, the results indicate that the material had selective adsorption of CH4 over CO2, H2S and N2. Our calculations provide microscopic insights into the gas adsorption performances of these MOFs and may further guide the practice of gas separation.
Highlights
Air pollution is an urgent issue nowadays
The results show that the MIL-53 series metal organic framework (MOF) materials exhibit structural flexibility with the change of temperature, which has been termed “breathing”
The adsorption performance of the MIL-53 series of MOFs is mainly affected by their structural features, whereas the type of metal elements has only small effects
Summary
Air pollution is an urgent issue nowadays. In the atmosphere, it has been confirmed that greenhouse gases such as CH4, CO2 and H2S are the most widely distributed pollutants. Metal organic framework materials (MOFs) are a type of materials with high porosity and high surface area that has been widely utilized in gas adsorption, separation, catalysis, sensor, etc.[1,2,3] MOFs have adjustable surface properties, and they have more abundant and controllable porous structures compared to orthodox porous materials such as zeolite and activated carbon They are widely used in the treatment of greenhouse gas pollutions.[4,5,6,7] In the past twenty years, a large number of MOFs have been synthesized, and some with excellent performance and stable structures have shown the potential of industrial application.[8]. The adsorption selectivity of MIL-53(Cr) to several gases was calculated by ideal adsorbed solution theory (IAST)
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