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

Patrick Ryan; Omar K. Farha; Linda J. Broadbelt; Randall Q. Snurr

doi:10.1002/aic.12397

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

Patrick Ryan, Omar K. Farha, Linda J. Broadbelt, Randall Q. Snurr^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

160 Scopus citations

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.

Original language	English (US)
Pages (from-to)	1759-1766
Number of pages	8
Journal	AIChE Journal
Volume	57
Issue number	7
DOIs	https://doi.org/10.1002/aic.12397
State	Published - Jul 2011

Keywords

Adsorption/gas
Molecular
Simulation
Thermodynamics/statistical

ASJC Scopus subject areas

Biotechnology
Environmental Engineering
General Chemical Engineering

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10.1002/aic.12397

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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.",

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AU - Ryan, Patrick

AU - Farha, Omar K.

AU - Broadbelt, Linda J.

AU - Snurr, Randall Q.

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N2 - 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.

AB - 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.

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KW - Molecular

KW - Simulation

KW - Thermodynamics/statistical

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

Abstract

Keywords

ASJC Scopus subject areas

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