Adsorption of CO2 in metal organic frameworks of different metal centres: Grand Canonical Monte Carlo simulations compared to experiments

作者：Ramsahye Naseem A^*; Maurin Guillaume; Bourrelly Sandrine; Llewellyn Philip L; Devic Thomas; Serre Christian; Loiseau Thierry; Ferey Gerard

来源：Adsorption, 2007, 13(5-6): 461-467.

DOI：10.1007/s10450-007-9025-5

• CO2
• adsorption
• metal-organic frameworks
• Grand Canonical Monte Carlo
• microcalorimetry
• isotherm
• differential adsorption enthalpy
• adsorption mechanism
• breathing effect

A Grand Canonical Monte Carlo study has been performed in order to compare the different CO2 adsorption mechanisms between two members of the MIL-n family of hybrid metal-organic framework materials. The MIL-53 (Al) and MIL-47 (V) systems were considered. The results obtained confirm that there is a structural interchange between a large pore and narrow pore forms of MIL-53 (Al), not seen with the MIL-47 (V) material, which is a consequence of the presence of mu (2)-OH groups. The interactions between the CO2 molecules and these mu (2) OH groups mainly govern the adsorption mechanism in this MIL-53 (Al) material. The subsequent breaking of these adsorption geometries after the adsorbate loading increases past the point where no more preferred adsorption sites are available, are proposed as key features of the breathing phenomenon. After this, any new adsorbates introduced into the MIL-53 (Al) large pore structure experience a homogeneous adsorption environment with no preferential adsorption sites in a similar way to what occurs in MIL-47 (V).

• 出版日期2007-12