Volume shrinkage of a metal-organic framework host induced by the dispersive attraction of guest gas molecules

Title
Volume shrinkage of a metal-organic framework host induced by the dispersive attraction of guest gas molecules
Authors
주재용김형준한상수
Keywords
Metal-organic framework; Volume shrinkage; Host; Guest; Dispersive attraction; Density functional theory
Issue Date
2013-11
Publisher
Physical chemistry chemical physics : PCCP
Citation
VOL 15, NO 43, 18822-18826
Abstract
Using a density functional theory calculation including van der Waals (vdW) corrections, we report that H2 adsorption in a cubic-crystalline microporous metal–organic framework (MOF-5) leads to volume shrinkage, which is in contrast to the intuition that gas adsorption in a confined system (e.g., pores in a material) increases the internal pressure and then leads to volumetric expansion. This extraordinary phenomenon is closely related to the vdW interactions between MOF and H2 along with the H2–H2 interaction, rather than the Madelung-type electrostatic interaction. At low temperatures, H2 molecules adsorbed in the MOF-5 form highly symmetrical interlinked nanocages that change from a cube-like shape to a sphere-like shape with H2 loading, helping to exert centrosymmetric forces and hydrostatic (volumetric) stresses from the collection of dispersive interactions. The generated internal negative stress is sufficient to overcome the stiffness of the MOF-5 which is a soft material with a low bulk modulus (15.54 GPa).
URI
http://pubs.kist.re.kr/handle/201004/46050
ISSN
14639076
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KIST Publication > Article
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