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Transport Diffusivity of CO2 in the Highly Flexible Metal–Organic Framework MIL-53(Cr)

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  • This work was supported by French program ANR CO2 “NoMAC” (ANR-06-CO2-008). We thank the Institut Laue-Langevin (Grenoble, France) for the neutron beam time, Dr. M. M. Koza for his help, and the CINES for computational facilities.

Abstract

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The diffusion mechanism of CO2 in the highly flexible metal–organic framework MIL-53(Cr) (see picture), which undergoes a structural transition between large- and narrow-pore forms, was explored by a combination of quasi-elastic neutron scattering measurements and molecular dynamics simulations. Normal one-dimensional diffusion in the large-pore form and single-file one-dimensional diffusion in the narrow-pore form were evidenced.

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