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Understanding gas adsorption selectivity in IRMOF-8 using molecular simulation

ACS Applied Materials and Interfaces

Pillai, Renjith S; Pinto, Moisés L; Gomes, José R B — 2015

Key information

Authors:

Pillai, Renjith S; Pinto, Moisés L (Moisés Luzia Gonçalves Pinto); Pires, João; Jorge, Miguel; Gomes, José R B

Published in

01/01/2015

Abstract

Grand canonical Monte Carlo simulations were used to explore the adsorption behavior of methane, ethane, ethylene, and carbon dioxide in isoreticular metal-organic frameworks, IRMOF-1, noninterpenetrated IRMOF-8, and interpenetrated IRMOF-8. The simulated isotherms are compared with experimentally measured isotherms, when available, and a good agreement is observed. In the case of IRMOF-8, the agreement is much better for the interpenetrated model than for the noninterpenetrated model, suggesting that the experimental data was obtained on an essentially interpenetrated structure. Simulations show that carbon dioxide is preferentially adsorbed over methane, and a selective adsorption at low pressures of ethane over ethylene, especially in the case of IRMOF-8, confirm recent experimental results. l Van der Waals interactions seem to be enhanced in the interpenetrated structure, favoring ethane adsorption. This indicates that interpenetrated MOF structures may be of interest for the separation of small gas molecules.

Publication details

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Title of the publication container

ACS Applied Materials and Interfaces

First page or article number

624

Last page

637

Volume

7

Issue

1

DOI

10.1021/am506793b

Fields of Science and Technology (FOS)

chemical-engineering - Chemical engineering

Publication language (ISO code)

eng - English

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