Issue 18, 2009

Low-coverage adsorption properties of the metal–organic framework MIL-47 studied by pulse chromatography and Monte Carlo simulations

Abstract

Low-coverage adsorption properties of the metal–organic framework MIL-47 were determined by a combined experimental and simulation study. Henry constants and low coverage adsorption enthalpies of C5–C8 linear and branched alkanes, cyclohexane and benzene were measured from 120 to 240 °C using pulse gas chromatography. An adapted force field for linear and branched alkanes in MIL-47 was used to compute the adsorption properties of those molecules. A new set of charges was developed for simulations with benzene in MIL-47. The adsorption enthalpy of linear alkanes increases with about 7.6 kJ mol−1 per additional –CH2– group. Henry adsorption constants of iso-alkanes are slightly lower than those of the linear chains but the MIL-47 framework is not imposing steric constraints on the branched chains. Benzene and cyclohexane are adsorbed less strongly than n-hexane as they have less hydrogen atoms. For the studied non-polar molecules, the adsorption energies are dominated by van der Waals interactions and benzene adsorption is additionally influenced by Coulombic interactions. The simulated tendencies are in good agreement with the experiments.

Graphical abstract: Low-coverage adsorption properties of the metal–organic framework MIL-47 studied by pulse chromatography and Monte Carlo simulations

Article information

Article type
Paper
Submitted
11 Dec 2008
Accepted
30 Jan 2009
First published
02 Mar 2009

Phys. Chem. Chem. Phys., 2009,11, 3515-3521

Low-coverage adsorption properties of the metal–organic framework MIL-47 studied by pulse chromatography and Monte Carlo simulations

V. Finsy, S. Calero, E. García-Pérez, P. J. Merkling, G. Vedts, D. E. De Vos, G. V. Baron and J. F. M. Denayer, Phys. Chem. Chem. Phys., 2009, 11, 3515 DOI: 10.1039/B822247A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements