How does the pore morphology influence the adsorption performance of metal-organic frameworks? A molecular simulation study of methane and ethane adsorption in Zn-MOFs

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Abstract

Porous metal-organic frameworks (MOFs) have recently gained much attention as promising materials for gas adsorption. These materials are synthesised in a self-assembly process in which metal vertices are interconnected by organic linkers. As a result of this building block approach, these materials offer the possibility to tune host / guest interactions and therefore to tailor them rationally for specific adsorption applications. In this paper, molecular simulations are used to study methane and ethane adsorption in Zn-dicarboxylate MOFs with different pore morphologies. A careful analysis of the sorbate / framework interactions revealed that one-dimensional pores with sharp edges are beneficial for gas storage and separation at low pressure. Yet, because of the limited volume of the energetically preferable corner regions, this effect is much less pronounced at higher pressure.

Original languageEnglish
Title of host publicationStudies in Surface Science and Catalysis
Pages2042-2047
Number of pages6
Volume170
EditionB
DOIs
Publication statusPublished - 18 Oct 2007

Publication series

NameStudies in Surface Science and Catalysis
NumberB
Volume170
ISSN (Print)01672991

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Catalysis

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    Düren, T. (2007). How does the pore morphology influence the adsorption performance of metal-organic frameworks? A molecular simulation study of methane and ethane adsorption in Zn-MOFs. In Studies in Surface Science and Catalysis (B ed., Vol. 170, pp. 2042-2047). (Studies in Surface Science and Catalysis; Vol. 170, No. B). https://doi.org/10.1016/S0167-2991(07)81097-4