Computational Study of Adsorption of CO2, CH4 and H2S by an New Functionalized Metal−Organic Frameworks MIL-47-X (X=-OH, -OCH3)

Metal–organic frameworks (MOFs) have been considered to be novel adsorbents for a varietyof applications, because of their high surface areas, large pore volumes, tunable poregeometries, and versatile chemical compositions. Besides their applications in energy gasstorage, such as H2S ,CO2 and CH4, harmful gas removal has become an important potentialarea for MOFs applications. In this work, we have introduced two different functional groups(electron donating, −OH, −OCH3) into the parent MIL-47(VIV) framework to evaluate theeffect of such organic functionalities on the adsorption property and thermal stability of theresulting solids. And also, grand canonical Monte Carlo (GCMC) simulations were applied tostudy the adsorption isotherms and corresponding CH4, H2S and CO2, adsorption isotherms.