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

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

doi:10.1021/acs.chemmater.6b00249

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

Journal Article · Thu Apr 14 00:00:00 EDT 2016 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.6b00249· OSTI ID:1247636

Sava Gallis, Dorina F. ^[1]; Chapman, Karena W. ^[2]; Rodriguez, Mark A. ^[1]; Greathouse, Jeffery A. ^[1]; Parkes, Marie V. ^[1]; Nenoff, Tina M. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

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).

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1247636

Alternate ID(s):: OSTI ID: 1390816

Report Number(s):: SAND--2016-0178J; 618321

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 10 Vol. 28; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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