Quasi-Elastic Neutron Scattering and Molecular Dynamics Study of Methane Diffusion in Metal Organic Frameworks MIL-47(V) and MIL-53(Cr)


  • This work was supported by the French program ANR CO2 “NoMAC” (ANR-06-CO2-008) and European funding ALFA II “NANOGASTOR” (II-0493-FA-FI). 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 facility.


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Channel tunnel: Diffusion of methane in the metal–organic frameworks MIL-53(Cr) and MIL-47(V) was elucidated by quasi-elastic neutron scattering and molecular dynamics simulation, and 1D diffusion of CH4 along the channels was found in both materials. The self-diffusivity of methane at low loading is very large, more than one order of magnitude higher than in zeolites. The picture shows CH4 molecules in a MIL-53(Cr) channel.