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X-ray diffraction for probing free energy profiles and self-diffusivity of gases in metal–organic frameworks.
- Source :
- CrystEngComm; 9/28/2022, Vol. 24 Issue 36, p6302-6308, 7p
- Publication Year :
- 2022
-
Abstract
- 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 CO<subscript>2</subscript> and CH<subscript>4</subscript> 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14668033
- Volume :
- 24
- Issue :
- 36
- Database :
- Complementary Index
- Journal :
- CrystEngComm
- Publication Type :
- Academic Journal
- Accession number :
- 159220180
- Full Text :
- https://doi.org/10.1039/d2ce00968d