Computational screening of metal‐organic frameworks for xenon/krypton separation

Abstract

Abstract A variety of metal‐organic frameworks (MOFs) with varying linkers, topologies, pore sizes, and metal atoms were screened for xenon/krypton separation using grand canonical Monte Carlo (GCMC) simulations. The results indicate that small pores with strong adsorption sites are desired to preferentially adsorb xenon over krypton in multicomponent adsorption. However, if the pore size is too small, it can significantly limit overall gas uptake, which is undesirable. Based on our simulations, MOF‐505 was identified as a promising material due to its increased xenon selectivity over a wider pressure range compared with other MOFs investigated. © 2010 American Institute of Chemical Engineers AIChE J, 2011