Publications Details

Selective O₂ sorption at ambient temperatures via node distortions in Sc-MIL-100

Nenoff, Tina M.; Gallis, Dorina F.S.; Parkes, Marie V.; Greathouse, Jeffery A.; Rodriguez, Mark A.; Chapman, Karena W.

In this study, oxygen selectivity in metal-organic frameworks (MOFs) at exceptionally high temperatures originally predicted by Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) modeling is now confirmed by synthesis, sorption metal center access, in particular Sc and Fe. Based on DFT M-O₂ binding energies, we chose the large pored MIL-100 framework for metal center access, in particular Sc and Fe. Both resulted in preferential O₂ and N₂ gas uptake at temperatures ranging from 77 K to ambient temperatures (258 K, 298 K and 313 K).