Theoretical study of carbon dioxide adsorption and diffusion in MIL-127(Fe) metal organic framework

•Gibbs Ensemble Monte Carlo simulations of CO2 in rigid MIL-127 are performed.•Adsorption structure and diffusion of CO2 in rigid MIL-127 are studied.•New insight into CO2 capture and migration in MIL-127 could be obtained.

The UFF force field is found to reproduce the adsorption isotherm of carbon dioxide in MIL-127(Fe) well. It has therefore been used to investigate the structure and self-diffusion of carbon dioxide molecules in the MIL which is a candidate for membrane or adsorption application. The structure of the adsorbed phase shows different regions of high concentration. The highest particle concentration was found in the central regions of the channels. The self-diffusion coefficient slightly increases with the loading for low concentration of guest molecules while for higher concentrations it decreases because of mutual hindrance of guest molecules.

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