Computational screening of porous metal‐organic frameworks and zeolites for the removal of SO 2 and NO x from flue gases

Sulfur oxides (SO 2 ) 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 SO 2 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 SO 2 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 SO 2 , NO x , and CO 2 , Mg‐MOF‐74 gave the best performance. The results and insights obtained may be helpful to the adsorbents selection in the separation of SO 2 and NO x and carbon capture.