Computational Screening of Porous Metal-Organic Frameworks and Zeolites for the Removal of SO2 and NO_x from Flue Gases

摘要

Sulfur oxides (SO2) and nitrogen oxides (NO_x) are principal pollutants in the atmosphere due to their harmful impact on human health and environment. We use molecular simulations to study different adsorbents to remove SO2 and NO_x from flue gases. Twelve representative porous materials were selected as possible candidates, including metal-organic frameworks, zeolitic imidazolate frameworks, and all-silica zeolites. Grand canonical Monte Carlo simulations were performed to predict the (mixture) adsorption isotherms 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 NO_x, Cu-BTC was shown to be the best adsorbent. Additionally, concerning the simultaneous removal of SO2, NO_x, and CO2, Mg-MOF-74 gave the best performance. The results and insights obtained may be helpful to the adsorbents selection in the separation of SO2 and NO_x and carbon capture.