Using molecular simulation to characterise metal-organic frameworks and judge their performance as adsorbents

Tina Düren*, Randall Q. Snurr

*Corresponding author for this work

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

Porous metal-organic frameworks (MOFs) have recently gained much attention as promising materials for gas adsorption. These materials are generated in a directed-assembly process from corner units and linker molecules. As a result of the building block approach, these materials offer the possibility to tune host / guest interactions and therefore to tailor them rationally for specific adsorption separation or storage tasks. In this paper, molecular simulations are used to study methane adsorption in isoreticular metal organic frameworks (IRMOFs). The simulations revealed three distinct regimes: at low loading, the amount adsorbed is proportional to the heat of adsorption, at medium loading to the accessible surface area and at high loading to the free volume. A detailed analysis of adsorption in interpenetrated structures revealed that interpenetration leads to larger surface areas and stronger sorbate - framework interactions but also to lower free volumes, higher framework densities and smaller pores all of which can have a negative impact on the adsorption performance.

Original languageEnglish (US)
Pages (from-to)161-168
Number of pages8
JournalStudies in Surface Science and Catalysis
Volume160
StatePublished - Jan 1 2007

ASJC Scopus subject areas

  • Catalysis
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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