Low-coverage adsorption properties of the metal–organic framework MIL-47 studied by pulse chromatography and Monte Carlo simulations
- 1 January 2009
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 11 (18), 3515-3521
- https://doi.org/10.1039/b822247a
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.This publication has 63 references indexed in Scilit:
- Hydrogen Storage Properties of Rigid Three-Dimensional Hofmann Clathrate Derivatives: The Effects of Pore SizeThe Journal of Physical Chemistry C, 2008
- High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO 2 CaptureScience, 2008
- Influence of Cation Na/Ca Ratio on Adsorption in LTA 5A: A Systematic Molecular Simulation Study of Alkane Chain LengthThe Journal of Physical Chemistry B, 2006
- Intercalation of Organic Molecules into Vanadium(IV) Benzenedicarboxylate: Adsorbate Structure and Selective Absorption of Organosulfur CompoundsAngewandte Chemie, 2006
- A Coarse-Graining Approach for the Proton Complex in Protonated AluminosilicatesThe Journal of Physical Chemistry B, 2006
- A Microporous Metal–Organic Framework for Gas‐Chromatographic Separation of AlkanesAngewandte Chemie, 2006
- Direct Observation of Hydrogen Molecules Adsorbed onto a Microporous Coordination PolymerAngewandte Chemie, 2005
- Investigation of inverse shape selectivity in alkane adsorption on SAPO-5 zeolite using the tracer chromatography techniqueJournal of Catalysis, 2004
- Tracer Chromatographic Study of Pore and Pore Mouth Adsorption of Linear and Monobranched Alkanes on ZSM-22 ZeoliteThe Journal of Physical Chemistry B, 2002
- Chromatographic study of alkanes in silicalite: Equilibrium propertiesAIChE Journal, 1993