Adsorption of Small Molecules in the Porous Zirconium-Based Metal Organic Framework MIL-140A (Zr): A Joint Computational-Experimental Approach

The adsorption of small molecules (CO2, CO, H-2, CH4, and N-2) in a small pore zirconium terephthalate MOF was explored by combining quantum and force-field-based molecular simulations and experiments. The Density Functional Theory strategy was first validated by a very good agreement between the predicted and the experimental spectroscopic (infrared, NMR) and structural features of the selected MOF. These quantum calculations further predicted the preferential adsorption sites and the strength of the host/guest interactions for all confined molecules. These conclusions were favorably compared to force field-based Monte Carlo simulations and microcalorimetry measurements. The water stability of this hybrid porous solid was equally explored as well as the interaction between the MOF and a well-known gas pollutant, that is, H2S.