This article is cited in 2 papers

Storage and separation of CO$_{2}$ and CH$_{4}$ in boron imidazolate frameworks: a theoretical study from Monte Carlo simulation

B. Assfour^a, S. Leoni<sup>b

a</sup> Institut für Physikalische Chemie und Elektrochemie, Technische Universität Dresden, 01062 Dresden, Germany
^b Department of Chemistry, Atomic Energy Commission, P.O. Box 6091, Damascus, Syria

Abstract: In this work, the storage of pure CO$_{2}$ and CH$_{4}$ gases and separation of their binary mixture in new type of nanostructured materials called boron imidazolate frameworks (BIFs) have been investigated using atomistic simulation to provide information for material selection in adsorbent designs. Adsorption isotherms and adsorption selectivities were computed using grand canonical Monte Carlo (GCMC). Our results showed that BIFs exhibit significantly higher selectivities for separation of CO$_{2}$ from CH$_{4}$ compared to other widely studied metal organic framework (MOF) materials.

Keywords: adsorption, MOFs, BIFs, gas separation and selectivity.

PACS: 87.15.ag

Received: 03.03.2015
Revised: 30.03.2015

Language: English

DOI: 10.17586/2220-8054-2015-6-3-320-331

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