期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 16, 页码 8180-8188出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp312179e
关键词
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资金
- Agence Nationale de la Recherche [ANR-2010-BLAN-0822]
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.
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