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Experimental and Numerical Study of SO2 Adsorption/desorption by NH2-MIL-53 Metal-organic Framework (MOF)

Noushadi, Atefeh | 2021

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 54374 (06)
  4. University: Sharif University of Technology
  5. Department: Chemical and Petroleum Engineering
  6. Advisor(s): Fotovat, Farzam; Vahidi, Mahdi; Hamzelouyan, Tayebeh
  7. Abstract:
  8. Sulfur dioxide is known as an acidic gas and one of the standard pollutants in determining air quality. This gas mostly enters into the atmosphere by flue gas causing many environmental problems. In order to remove this gas, various methods are used. One of the suitable methods to reduce the emission of this pollutant in low concentrations is the use of Metal-Organic Frameworks (MOF) as an adsorbent. One of these Metal-Organic Frameworks is NH2-MIL-53(Al) that owing to its relatively good stability under wet and acidic conditions, has been chosen to adsorb sulfur dioxide in this research. In most studies on SO2 adsorption, often MOFs with a long synthesis time, high synthesis cost, and/or unstable structures against wet and acidic conditions have been developed. For this reason, NH2-MIL-53(Al) with relatively good stability under wet and acidic conditions and low synthesis cost has been suggested in this study. In order to analyze this MOF after the synthesis, various analyses including X-ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FT-IR), Thermal Gravimetric Analysis (TGA), nitrogen adsorption and desorption analysis, and Field-Emission Scanning Electron Microscopy (FE-SEM) have been employed. Surface area of the adsorbent was 212 m2/g and its thermal stability was 484℃. An experimental setup was also built to obtain the isotherm adsorption of sulfur dioxide by this MOF. The adsorption capacity of this MOF towards SO2 at ambient temperature and 0.92 bar was 5.23 mmol/g. After one cycle of adsorption, the adsorbent was degassed and through the second adsorption process, it was revealed that the MOF’s adsorption capacity had 1.16% reduction at 0.92 bar pressure comparing to the first cycle. In order to study the adsorption mechanism, the Density Functional Theory (DFT) was used and the experimental data were compared with the isotherm adsorptions simulation data generated by the Grand Canonical Monte Carlo (GCMC) in the Materials Studio software
  9. Keywords:
  10. Sulfur Dioxide ; Density Functional Theory (DFT) ; Isotherm ; Adsorption ; Grand Canonical Monte Carlo (GCMC)Simulation ; Metal-Organic Framework

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