Highly Selective CO₂ Capture by Small Pore Scandium-Based Metal-Organic Frameworks

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 CO₂ over N₂ 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 (iii) a good stability under moisture.