Issue 47, 2008

Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks

Abstract

We use Monte Carlo simulations to study the adsorption and separation of the natural gas components in IRMOF-1 and Cu-BTC metal–organic frameworks. We computed the adsorption isotherms of pure components, binary, and five-component mixtures analyzing the siting of the molecules in the structure for the different loadings. The bulk compositions studied for the mixtures were 50 : 50 and 90 : 10 for CH4–CO2, 90 : 10 for N2–CO2, and 95 : 2.0 : 1.5 : 1.0 : 0.5 for the CH4–C2H6–N2–CO2–C3H8 mixture. We choose this composition because it is similar to an average sample of natural gas. Our simulations show that CO2 is preferentially adsorbed over propane, ethane, methane and N2 in the complete pressure range under study. Longer alkanes are favored over shorter alkanes and the lowest adsorption corresponds to N2. Though IRMOF-1 has a significantly higher adsorption capacity than Cu-BTC, the adsorption selectivity of CO2 over CH4 and N2 is found to be higher in the latter, proving that the separation efficiency is largely affected by the shape, the atomic composition and the type of linkers of the structure.

Graphical abstract: Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks

Supplementary files

Article information

Article type
Paper
Submitted
02 May 2008
Accepted
15 Jul 2008
First published
16 Oct 2008

Phys. Chem. Chem. Phys., 2008,10, 7085-7091

Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks

A. Martín-Calvo, E. García-Pérez, J. Manuel Castillo and S. Calero, Phys. Chem. Chem. Phys., 2008, 10, 7085 DOI: 10.1039/B807470D

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