Prediction of the conditions for breathing of metal organic framework materials using a combination of X-ray powder diffraction, microcalorimetry, and molecular simulation

Journal of the American Chemical Society
Philip L LlewellynGérard Férey

Abstract

The adsorption of C1 to C4 linear hydrocarbons in the flexible metal organic framework MIL-53(Cr) has been followed by adsorption manometry coupled with microcalorimetry and Synchrotron X-ray powder diffraction. This experimental investigation was completed by molecular modeling. In the case of methane, the solid remains rigid whatever the adsorbate amount. However for the C2-C4 series, an increasing flexibility of the structure is observed, which is ascribed first to a breathing of the material from a large pore to a narrow pore form followed by a further expansion at high pressure. The collected thermodynamic and structural information suggests that a minimum adsorption enthalpy of ca. 20 kJ mol (-1) in the initial large pore structure of MIL-53(Cr) is required to induce the structural transition "large to narrow pore". Further, the enthalpy of adsorption can be used to predict the pressure at which the structure reopens. Finally, the magnitude of the breathing can be related to the size of the probe molecule via the van der Waals volume. The above trends have been successfully verified in the case of water and carbon dioxide. This combined experimental and theoretical approach gives the first elements for the prediction of w...Continue Reading

References

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Citations

Jun 24, 2010·Journal of the American Chemical Society·Sandrine BourrellyGérard Férey
Aug 5, 2010·Journal of the American Chemical Society·Marie-Anne Springuel-HuetAntoine Gédéon
Jul 9, 2011·Journal of the American Chemical Society·Nour NijemYves J Chabal
Nov 19, 2011·Journal of the American Chemical Society·Simon S IremongerTom K Woo
Feb 9, 2012·Journal of the American Chemical Society·Jason S Grosch, Francesco Paesani
Aug 16, 2013·Journal of the American Chemical Society·Cheng WangWenbin Lin
Jan 23, 2009·Journal of the American Chemical Society·Yijiao JiangAlfons Baiker
Feb 25, 2009·Journal of the American Chemical Society·François-Xavier CoudertAnne Boutin
Mar 18, 2009·Journal of the American Chemical Society·Liqing MaWenbin Lin
Apr 21, 2009·Journal of the American Chemical Society·Sarah CouckFreek Kapteijn
Apr 24, 2009·Journal of the American Chemical Society·Andrew L GoodwinCameron J Kepert
Aug 25, 2009·Journal of the American Chemical Society·P L LlewellynG Férey
Nov 13, 2009·Journal of the American Chemical Society·Lomig HamonGérard Férey
Nov 6, 2009·Journal of the American Chemical Society·Zhenqiang Wang, Seth M Cohen
Dec 30, 2009·Journal of the American Chemical Society·Thomas DevicGérard Férey
Apr 23, 2009·Chemical Society Reviews·Gérard Férey, Christian Serre
May 8, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·K Mark Thomas
Jun 18, 2009·Chemical Communications : Chem Comm·Sabine Devautour-VinotGérard Férey
Jul 28, 2010·Physical Chemistry Chemical Physics : PCCP·François-Xavier Coudert
Jan 1, 2011·Faraday Discussions·Nuno BimboTimothy J Mays
Mar 25, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Claudia ZloteaMichel Latroche
Feb 6, 2013·Physical Chemistry Chemical Physics : PCCP·Shyam BiswasPascal Van Der Voort
Jan 28, 2014·Journal of the American Chemical Society·Lev SarkisovBerend Smit
Sep 24, 2015·ACS Applied Materials & Interfaces·Volodymyr BonStefan Kaskel
Jul 15, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·Ambarish R Kulkarni, David S Sholl
Feb 5, 2015·The Journal of Pharmacy and Pharmacology·Sofia DomingosMaria Teresa Duarte
Sep 15, 2016·Chemical Reviews·Alexander SchoedelOmar M Yaghi
Dec 16, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Asier ZubiagaJavier Pérez-Ramírez
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Jan 5, 2016·Chemical Communications : Chem Comm·Xingjun LiMaochun Hong
Oct 27, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Giovanni MassassoYannick Guari
Jan 26, 2013·International Journal of Molecular Sciences·Alexandre DhotelLi Tan
Nov 5, 2016·Chemical Communications : Chem Comm·Yan-Xi TanDaqiang Yuan

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