X-ray diffraction for probing free energy profiles and self-diffusivity of gases in metal-organic frameworks

This paper presents a novel methodology for obtaining the free energy profiles and the self-diffusivity of gases in crystalline microporous materials. The proposed approach is based on X-ray diffraction performed in situ on powder rather than single crystal samples. As proof of concept, we derive the self-diffusion properties of CO2 and CH4 in a metal-organic framework, CAU-10-H. The free energy profiles and self-diffusivity values acquired experimentally using the proposed methodology match those obtained through molecular simulations. This XRD-based methodology can be used for the design of MOFs for membrane gas separation.

Automated summary

This paper presents a novel methodology for obtaining free energy profiles and self-diffusivity of gases in crystalline microporous materials, using X-ray diffraction on powder samples instead of single crystal samples. The experimental results obtained using this approach for CO2 and CH4 diffusion properties in a metal-organic framework, CAU-10-H, match those obtained through molecular simulations. This XRD-based methodology can be applied in the design of MOFs for membrane gas separation.