Selective O2 sorption at ambient temperatures via node distortions in Sc-MIL-100
Journal Article
·
· Chemistry of Materials
- 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).
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- AC04-94AL85000
- OSTI ID:
- 1247636
- Report Number(s):
- SAND-2016-0178J; 618321
- Journal Information:
- Chemistry of Materials, Vol. 28, Issue 10; ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 31 works
Citation information provided by
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