Temperature-Induced Structural Transitions in the Gallium-Based MIL-53 Metal-Organic Framework

被引:56
|
作者
Boutin, Anne [1 ]
Bousquet, David [1 ]
Ortiz, Aurelie U. [2 ,3 ]
Coudert, Francois-Xavier [2 ,3 ]
Fuchs, Alain H. [2 ,3 ]
Ballandras, Anthony [4 ]
Weber, Guy [4 ]
Bezverkhyy, Igor [4 ]
Bellat, Jean-Pierre [4 ]
Ortiz, Guillaume [5 ]
Chaplais, Gerald [5 ]
Paillaud, Jean-Louis [5 ]
Marichal, Claire [5 ]
Nouali, Habiba [5 ]
Patarin, Joel [5 ]
机构
[1] Ecole Normale Super, Dept Chim, CNRS ENS UPMC, UMR 8640, F-75005 Paris, France
[2] CNRS, F-75005 Paris, France
[3] Chim ParisTech, F-75005 Paris, France
[4] Univ Bourgogne, CNRS, Lab Interdisciplinaire Carnot Bourgogne ICB, UMR 6303, F-21078 Dijon, France
[5] UHA, CNRS, Equipe Mat Porosite Controlee MPC, Inst Sci Mat Mulhouse IS2M,UMR 7361, F-68093 Mulhouse, France
来源
JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 16期
关键词
POROUS SOLIDS; AB-INITIO; FUNCTIONALIZATION; PRESSURE; CRYSTAL; DENSITY;
D O I
10.1021/jp312179e
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We report a structural and thermodynamic investigation of the phase behavior, of Ga(OH,F)-MIL-53, a gallium-based metal-organic framework (MOF) having the MIL-53 topology containing 0.7 wt % fluorine bonded to the metal. Despite some small structural differences, especially for the hydrated form, the overall physical chemistry behavior of Ga(OH,F)-MIL-53 is very similar to standard fluorine free Ga-MIL-53 material. A combination of in situ X-ray diffraction, in situ Fourier transform infrared spectroscopy, differential scanning calorimetry, and heat capacity measurements allowed us to establish that Ga(OH,F)-MIL-53 under vacuum (i.e., the empty material) exhibits two stable phases: a nonporous narrow-pore (np) phase favored at low temperature and a large-pore (lp) phase favored at high temperature, accompanied by a huge hysteresis effect. Structure determination of the hydrated material Ga(OH,F)-MIL-53 _np_H2O obtained after synthesis, activation, and rehydration was also performed. Density functional theory calculations show that it is not a stable structure of Ga(OH,F)-MIL-53 in the absence of adsorbed water molecules. Instead, this hydrated structure is a swollen variant of the np phase, where the flexible framework has expanded to accommodate water molecules.
引用
收藏
页码:8180 / 8188
页数:9
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