Investigation of the Water Adsorption Properties and Structural Stability of MIL-100(Fe) with Different Anions

Langmuir : the ACS Journal of Surfaces and Colloids
Yen-Ru ChenLi-Chiang Lin


Investigating metal-organic frameworks (MOFs) as water adsorbents has drawn increasing attention for their potential in energy-related applications such as water production and heat transformation. A specific MOF, MIL-100(Fe), is of particular interest for its large adsorption capacity with the occurrence of water condensation at a relatively low partial pressure. In the synthesis of MIL-100(Fe), depending on the reactants, structures with varying anion terminals (e.g., F-, Cl-, or OH-) on the metal trimer have been reported. In this study, we employed molecular simulations and density functional theory calculations for investigating the water adsorption behaviors and the relative structural stability of MIL-100(Fe) with different anions. We also proposed a possible defective structure and explored its water adsorption properties. The results of this study are in good agreement with the experimental measurements and are in support of the observations reported in the literature. Understanding the spatial configurations and energetics of water molecules in these materials has also shed light on their adsorption mechanism at the atomic level.


Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 23, 2004·The Journal of Chemical Physics·Hans W HornTeresa Head-Gordon
Dec 3, 2005·The Journal of Chemical Physics·Hans W HornJed W Pitera
Mar 9, 2006·Journal of the American Chemical Society·Alexandre VimontNathalie Audebrand
Jul 5, 2007·Chemical Communications : Chem Comm·Patricia HorcajadaGérard Férey
Nov 23, 2007·Langmuir : the ACS Journal of Surfaces and Colloids·Yingwei Li, Ralph T Yang
Feb 12, 2009·Journal of the American Chemical Society·Stefan K HenningerChristoph Janiak
Apr 23, 2009·Chemical Society Reviews·JeongYong LeeJoseph T Hupp
Apr 23, 2009·Chemical Society Reviews·Jian-Rong LiHong-Cai Zhou
Jan 15, 2010·Current Opinion in Chemical Biology·Rachel C HuxfordWenbin Lin
Jun 8, 2010·Physical Chemistry Chemical Physics : PCCP·Selvarengan ParanthamanAlain H Fuchs
Feb 24, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Lomig HamonGerhard D Pirngruber
May 18, 2012·Journal of the American Chemical Society·Estelle Soubeyrand-LenoirPhilip L Llewellyn
Mar 15, 2013·Chemical Communications : Chem Comm·Ke ZhangRonald R Chance
Sep 11, 2013·Journal of the American Chemical Society·Katrien G M LaurierMaarten B J Roeffaers
Feb 25, 2014·Wiley Interdisciplinary Reviews. Computational Molecular Science·Jörg Neugebauer, Tilmann Hickel
Mar 5, 2014·Journal of the American Chemical Society·Hiroyasu FurukawaOmar M Yaghi
May 8, 2014·Langmuir : the ACS Journal of Surfaces and Colloids·Elena BellidoPatricia Horcajada
Jun 21, 2014·Nature Communications·Matthew J CliffeAndrew L Goodwin
Jun 4, 2015·Angewandte Chemie·Zhenlan FangRoland A Fischer
Sep 6, 2012·The Journal of Physical Chemistry Letters·Christopher E WilmerRandall Q Snurr
Oct 24, 2015·Chemical Reviews·Martijn F de LangeFreek Kapteijn
Nov 3, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·Martijn F de LangeFreek Kapteijn
Apr 20, 2016·Nature Communications·Wanbin LiGuoliang Zhang
May 5, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Felix JeremiasChristoph Janiak
Feb 21, 2014·Journal of Materials Chemistry. B, Materials for Biology and Medicine·María C BerniniRandall Q Snurr

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