Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks
- 16 October 2008
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 10 (47), 7085-7091
- https://doi.org/10.1039/b807470d
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.Keywords
This publication has 51 references indexed in Scilit:
- Flexibility in metal-organic framework materials: Impact on sorption propertiesJournal of Solid State Chemistry, 2005
- Strategies for Hydrogen Storage in Metal–Organic FrameworksAngewandte Chemie-International Edition, 2005
- A Two‐in‐One Crystal: Uptake of Two Different Guests into Two Distinct Channels of a Biporous Coordination NetworkAngewandte Chemie-International Edition, 2005
- Adsorption of Gases and Vapors on Nanoporous Ni2(4,4‘-Bipyridine)3(NO3)4 Metal−Organic Framework Materials Templated with Methanol and Ethanol: Structural Effects in Adsorption KineticsJournal of the American Chemical Society, 2004
- Metal–organic frameworks: a new class of porous materialsMicroporous and Mesoporous Materials, 2004
- Prospects for nanoporous metal‐organic materials in advanced separations processesAIChE Journal, 2004
- Microporous Manganese Formate: A Simple Metal−Organic Porous Material with High Framework Stability and Highly Selective Gas Sorption PropertiesJournal of the American Chemical Society, 2003
- Reticular synthesis and the design of new materialsNature, 2003
- Porous Lanthanide-Organic Frameworks: Synthesis, Characterization, and Unprecedented Gas Adsorption PropertiesJournal of the American Chemical Society, 2003
- Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane StorageScience, 2002