The structural and dynamical properties of water in the nanopores of the MIL-53(Cr) metal-organic framework are examined using classical and quantum molecular dynamics simulations. The results indicate that, depending on the number of molecules adsorbed per unit cell as well as on the shape of the nanopores, the explicit inclusion of nuclear quantum effects can either enhance or inhibit the mol...

Functionalizing the well-known MIL-53(Al) metal-organic framework with amino groups increases its selectivity in CO(2)/CH(4) separations by orders of magnitude while maintaining a very high capacity for CO(2) capture.

FTIR spectra of (12)CO2 and (12)CO2 + (13)CO2 mixtures adsorbed on MIL-53(Al) reveal the formation of highly symmetric dimeric (CO2)2 species connected to two structural OH groups.

Gas adsorption in pores of flexible metal-organic frameworks (MOF) induces elastic deformation and structural transitions associated with stepwise expansion and contraction of the material, known as breathing transitions between large pore (lp) and narrow pore (np) phases. We present here a simple yet instructive model for the physical mechanism of this enigmatic phenomenon considering the adso...

The amino group in the MOF NH2-MIL-101(Cr) was post-synthetically converted into urea-groups partially using either ethyl isocyanatoacetate, furfuryl isocyanate, p-toluenesulfonyl isocyanate or 3-(triethoxysilyl)propyl acetonitrile. derived four novel urea-MOFs exhibit expected lower BET surface areas and pore volumes than MIL-101(Cr) MOFs but p-toluenesulfonyl-urea-modified exhibits an outstan...

The breathing behavior of the MIL-53(Cr) metal-organic framework (MOF) has been explored previously upon guest-adsorption and thermal and mechanical stimuli. Here, advanced molecular simulations based on the use of an accurate force field to describe the flexibility of this porous framework demonstrate that the application of an electrical field induces the structural switching of this MOF lead...

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...

A new gallium based metal-organic framework, denoted as Ga-MIL-53-FcDC, with the chemical formula [Ga(OH)(FeC12H8O4)] was synthesized using ferrocene containing linker molecule 1,1’-ferrocenedicarboxylic acid (H2FcDC, FeC12H10O4). The porous nature of compound could be confirmed by nitrogen sorption and a specific surface area 270 m2/g determined. persistence complex inside structure Mössbauer-...