Highly Selective CO 2 Capture by Small Pore Scandium-Based Metal–Organic Frameworks

Renjith S. Pillai (1) , Virginie Benoit (1) , Angelica Orsi , Philip L. Llewellyn (1) , Paul A. Wright (2) , Guillaume Maurin (3)

1 MADIREL - Matériaux divisés, interfaces, réactivité, électrochimie
2 EaStCHEM School of Chemistry
3 ENSCM - Ecole Nationale Supérieure de Chimie de Montpellier

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.

Keywords: MOLECULAR-DYNAMICS SIMULATIONS; GAS SEPARATIONS APPLICATION; FUEL-RELATED GASES; ADSORPTION BEHAVIOR

Domains: Chemical Sciences; Material chemistry

Renjith S. Pillai, Virginie Benoit, Angelica Orsi, Philip L. Llewellyn, Paul A. Wright, et al.. Highly Selective CO 2 Capture by Small Pore Scandium-Based Metal–Organic Frameworks. Journal of Physical Chemistry C, 2015, 119 (41), pp.23592 - 23598. ⟨10.1021/acs.jpcc.5b07903⟩. ⟨hal-01416672⟩