Computational screening of metal-organic frameworks for xenon/krypton separation
2010; Wiley; Volume: 57; Issue: 7 Linguagem: Inglês
10.1002/aic.12397
ISSN1547-5905
AutoresP.E. Ryan, Omar K. Farha, Linda J. Broadbelt, Randall Q. Snurr,
Tópico(s)Inorganic Fluorides and Related Compounds
ResumoA 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
Referência(s)