Thermal and Guest-Assisted Structural Transition in the NH₂-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation

Nanomaterials
Roald BouléAziz Ghoufi

Abstract

Reversible structural transition between the Large (LP) and Narrow Pore (NP) forms (breathing phenomena) of the MIL-53(X, X = Al, Cr, Fe, Ga) Metal Organic Framework (MOF) is probably one of the most amazing physical properties of this class of soft-porous materials. Whereas great attention has been paid to the elucidation of the physical mechanism ruling this reversible transition, the effect of the functionalization on the flexibility has been less explored. Among functionalized MIL-53(Al) materials, the case of NH2-MIL-53(Al) is undoubtedly a very intriguing structural transition rarely observed, and the steadier phase corresponds to the narrow pore form. In this work, the flexibility of the NH2-MIL-53(Al) metal organic framework was investigated by means of molecular dynamics simulations. Guest (methanol) and thermal breathing of the NH2-MIL-53(Al) was thus explored. We show that it is possible to trigger a reversible transition between NP and LP forms upon adsorption, and we highlight the existence of stable intermediate forms and a very large pore phase. Furthermore, the NP form is found thermodynamically stable from 240 to 400 K, which is the result of strong intramolecular hydrogen bonds.

References

Apr 29, 2004·Angewandte Chemie·Susumu KitagawaShin-ichiro Noro
Apr 23, 2009·Chemical Society Reviews·Gérard Férey, Christian Serre
Dec 30, 2009·Journal of the American Chemical Society·Thomas DevicGérard Férey
Dec 3, 2010·Nature Chemistry·Satoshi HorikeSusumu Kitagawa
Dec 25, 2010·Chemical Society Reviews·Gérard FéreyJong-San Chang
Mar 8, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Eli StavitskiFreek Kapteijn
Mar 12, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Antje ModrowNorbert Stock
Oct 7, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Tristan LescouetDavid Farrusseng
Dec 27, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Qintian MaGuillaume Maurin
Mar 1, 2012·Journal of the American Chemical Society·Nobuhiro YanaiSusumu Kitagawa
May 31, 2014·Chemical Society Reviews·A SchneemannR A Fischer
Jun 27, 2014·Physical Chemistry Chemical Physics : PCCP·E García-PérezJ Gascon
Jul 11, 2014·Chemical Communications : Chem Comm·Pascal G YotGuillaume Maurin
Feb 18, 2015·Angewandte Chemie·Julien RodriguezPhilip L Llewellyn
Sep 24, 2015·ACS Applied Materials & Interfaces·Volodymyr BonStefan Kaskel
Oct 16, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Alexis S MunnRichard I Walton
Jun 3, 2017·ACS Central Science·Aziz GhoufiGuillaume Maurin
Jan 1, 2016·Chemical Science·Pascal G YotGuillaume Maurin

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Citations

Mar 27, 2019·The Journal of Physical Chemistry Letters·Roald BouléAziz Ghoufi

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Methods Mentioned

BETA
X-ray

Software Mentioned

AMBER
DLPOLY
DREIDING

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