Mechanical properties of a gallium fumarate metal-organic framework: a joint experimental-modelling exploration

jelle — Mon, 15 May 2017 07:14:56 +0000

P. Ramaswamy, J. Wieme, E. Alvarez, L. Vanduyfhuys, J.-P. Itié, P. Fabry, V. Van Speybroeck, C. Serre, P.G. Yot, G. Maurin

Journal of Materials Chemistry A

5 (22), 11047-11054

2017

Abstract

A gallium analogue of the commercially available Al-fumarate MOF A520 - recently identified as isotypic to MIL-53(Al)-BDC - has been synthesized and further characterized in its hydrated and dehydrated forms. The structural response under applied mechanical pressure of this MIL-53(Ga)-FA solid was investigated using advanced experimental techniques coupled with computational tools. Hg porosimetry and high-pressure X-Ray Powder Diffraction (XRPD) experiments evidenced that the pristine dehydrated large pore form undergoes an irreversible structure contraction upon an applied pressure of 85 MPa with an associated volume change of ca. 14% which makes this material promising for mechanical energy storage applications, in particular as a shock absorber. The breathing behavior was further rationalized performing a series of periodic Density Functional Theory (DFT) calculations with the construction of an energy profile as a function of volume for both MIL-53(Ga)-FA and its Aluminum analogue. As such we could fully unravel the microscopic origin of the difference in pressure-induced behavior for the aluminum and gallium fumarate based materials.

DOI

http://dx.doi.org/10.1039/C7TA01559C

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Ramaswamy2017.pdf

Impact of the mechanical pressure under various conditions on the flexibility of various metal-organic frameworks

jelle — Mon, 25 Sep 2017 14:08:51 +0000

P.G. Yot, P. Ramaswamy, J. Wieme, L. Vanduyfhuys, C. Serre, V. Van Speybroeck, G. Maurin

ISBN/ISSN:

Talk

Conference / event / venue

EUROMAT 2017

Thessaloniki, Greece

Sunday, 17 September, 2017 to Friday, 22 September, 2017

Center for Molecular Modeling - P. Ramaswamy

Mechanical properties of a gallium fumarate metal-organic framework: a joint experimental-modelling exploration

Abstract

DOI

Private attachment

Impact of the mechanical pressure under various conditions on the flexibility of various metal-organic frameworks

Conference / event / venue