Interaction of methanol with the flexible metal-organic framework MIL-53(Fe) observed by inelastic neutron scattering
نویسندگان
چکیده
منابع مشابه
Characterization of H2 binding sites in prototypical metal-organic frameworks by inelastic neutron scattering.
The hindered rotor transitions of H(2) adsorbed in the chemically related and prototypical porous metal-organic frameworks IRMOF-1, IRMOF-8, IRMOF-11, and MOF-177 were studied by inelastic neutron scattering to gain information on the specifics of H(2) binding in this class of adsorbents. Remarkably sharp and complex spectra of these materials signify a diversity of well-defined binding sites. ...
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This investigation is based on a combination of experimental tools completed by a computational approach to deeply characterize the unusual adsorption behavior of the flexible MIL-53(Fe) in the presence of short linear alkanes. In contrast to the aluminum or chromium analogues we previously reported, the iron MIL-53 solid, which initially exhibits a closed structure in the dry state, shows more...
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A force field is proposed for the flexible metal-organic framework MIL-53(Al), which is calibrated using density functional theory calculations on nonperiodic clusters. The force field has three main contributions: an electrostatic term based on atomic charges derived with a modified Hirshfeld-I method, a van der Waals (vdW) term with parameters taken from the MM3 model, and a valence force fie...
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By combining neutron inelastic scattering (NIS) and first-principles calculations, we have investigated the lattice dynamics of metal-organic framework-5 (MOF5). The structural stability of MOF5 was evaluated by calculating the three cubic elastic constants.We find that the shear modulus, c44=1.16 GPA, is unusually small, while two other moduli are relatively large (i.e., c11=29.42 GPa and c12=...
متن کاملWater Adsorption in Flexible Gallium-Based MIL-53 Metal−Organic Framework
Understanding the adsorption of water in metal−organic frameworks (MOF), and particularly in soft porous crystals, is a crucial prerequisite before considering MOFs for industrial applications. We report here a joint experimental and theoretical study on the behavior of a gallium-based breathing MOF, Ga-MIL-53, upon water adsorption. By looking at the energetics and thermodynamics of Ga-MIL-53,...
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ژورنال
عنوان ژورنال: Chemical Physics
سال: 2013
ISSN: 0301-0104
DOI: 10.1016/j.chemphys.2013.05.017