Résumé
The selective CO2 adsorption performance of a series of functionalized small pore scandium terephthalate MOFs was explored by quantum and force-field-based molecular simulations. The NO2 derivative was predicted to be highly selective for CO, over N-2 and CH4, outperforming most of the MOFs as well as other classes of porous solids reported so far. The potential of this solid for physisorption based-applications was further confirmed by (i) an adsorbent performance indicator (API) which exceeds that previously evaluated for many MOFs, (ii) an easy regeneration under mild condition as revealed by high-throughput manometric adsorption experiments although a relatively high CO2 adsorption enthalpy was confirmed by microcalorimetry, and (ill) a good stability under moisture.