Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases

W. Sun, L.-C. Lin, X. Peng, and B. Smit, Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases AIChE J.  60 (6) 2314 (2014) http://dx.doi.org/10.1002/aic.14467

Abstract: SO2 and NOx are principal pollutants in the atmosphere due to their harmful impact on human health and environment. In this work, we use molecular simulations to study different adsorbents to remove SO2 and NOx from flue gases. Twelve representative porous materials were selected as possible candidates, including MOFs, ZIFs, and silicate zeolites. Grand canonical Monte Carlo simulations were performed to predict the (mixture) adsorption isotherms in order to evaluate these selected materials. Both Cu-BTC and MIL-47 were identified to perform best for the removal of SO2 from the flue gases mixture. For the removal of NOx, Cu-BTC was shown to be the best adsorbent. Additionally, concerning the simultaneous removal of SO2, NOx, and CO2, Mg-MOF-74 gave the best performance. We anticipate that the results and insights obtained in this work are helpful to the adsorbents selection in the separation of SO2 and NOx, and carbon capture. © 2014 American Institute of Chemical Engineers AIChE J, 2014

© Berend Smit 2013