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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
Abstract : 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
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https://hal-amu.archives-ouvertes.fr/hal-01416672
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Submitted on : Wednesday, December 14, 2016 - 4:59:15 PM
Last modification on : Tuesday, December 14, 2021 - 8:34:02 AM

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UNIV-AMU | CNRS | INC-CNRS | MADIREL

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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, American Chemical Society, 2015, 119 (41), pp.23592 - 23598. ⟨10.1021/acs.jpcc.5b07903⟩. ⟨hal-01416672⟩

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