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

Renjith S. Pillai, Virginie Benoit, Angelica Orsi, Philip L. Llewellyn, Paul A. Wright, Guillaume Maurin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)23592-23598
Number of pages7
JournalJournal of Physical Chemistry C
Issue number41
Publication statusPublished - 15 Oct 2015


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