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

Abstract

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).

Authors:
 [1];  [2];  [1];  [1];  [1];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1247636
Report Number(s):
SAND-2016-0178J
Journal ID: ISSN 0897-4756; 618321
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 28; Journal Issue: 10; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Sava Gallis, Dorina F., Chapman, Karena W., Rodriguez, Mark A., Greathouse, Jeffery A., Parkes, Marie V., and Nenoff, Tina M. Selective O2 sorption at ambient temperatures via node distortions in Sc-MIL-100. United States: N. p., 2016. Web. doi:10.1021/acs.chemmater.6b00249.
Sava Gallis, Dorina F., Chapman, Karena W., Rodriguez, Mark A., Greathouse, Jeffery A., Parkes, Marie V., & Nenoff, Tina M. Selective O2 sorption at ambient temperatures via node distortions in Sc-MIL-100. United States. doi:10.1021/acs.chemmater.6b00249.
Sava Gallis, Dorina F., Chapman, Karena W., Rodriguez, Mark A., Greathouse, Jeffery A., Parkes, Marie V., and Nenoff, Tina M. Thu . "Selective O2 sorption at ambient temperatures via node distortions in Sc-MIL-100". United States. doi:10.1021/acs.chemmater.6b00249. https://www.osti.gov/servlets/purl/1247636.
@article{osti_1247636,
title = {Selective O2 sorption at ambient temperatures via node distortions in Sc-MIL-100},
author = {Sava Gallis, Dorina F. and Chapman, Karena W. and Rodriguez, Mark A. and Greathouse, Jeffery A. and Parkes, Marie V. and Nenoff, Tina M.},
abstractNote = {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).},
doi = {10.1021/acs.chemmater.6b00249},
journal = {Chemistry of Materials},
number = 10,
volume = 28,
place = {United States},
year = {2016},
month = {4}
}

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