X-ray diffraction for probing free energy profiles and self-diffusivity of gases in metal-organic frameworks
Journal
CRYSTENGCOMM
Journal Volume
24
Journal Issue
36
Pages
6302
Date Issued
2022
Author(s)
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 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.
Subjects
ADSORPTION SITES; CARBON-DIOXIDE; DYNAMICS; HYDROCARBONS; SIMULATIONS; TRANSPORT; BEHAVIOR; DENSITY; ZIF-8; NMR
SDGs
Publisher
ROYAL SOC CHEMISTRY
Type
journal article