Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 119, Issue 41, Pages 23592-23598Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.5b07903
Keywords
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Funding
- European Community [608490]
- ANR Chesdens
- Society of Chemical Industry (SCI)
- Institut Universitaire de France
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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.
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