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

Vincent Finsy, Sofia Calero, Elena García-Pérez, Patrick J. Merkling, Gill Vedts, Dirk E. De Vos, Gino V. Baron, Joeri F.M. Denayer

Research output: Contribution to journalArticleAcademicpeer-review

64 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)3515-3521
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume11
Issue number18
DOIs
Publication statusPublished - 2009
Externally publishedYes

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