Understanding gas separation in metal–organic frameworks using computer modeling

Metal–organic frameworks (MOFs) are a new family of nanoporous materials that combine the advantages of both inorganic and organic materials with great variety in functionality, pore size and topology. Gas separation is one of the fields that the first practical application of MOFs may be applied to; however, the study of MOFs as adsorbents in gas separation is still in its early stage, and their separation characteristics are not quite clear. Here, we summarize the recent advances on gas separation in MOFs using computer modeling, and show how computer modeling can help to understand the separation characteristics of MOFs. In addition, several strategies are proposed to improve the separation efficiency of MOFs, which are expected to be useful for designing new MOFs with improved separation performance for targeted properties.