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Title: Ab initio molecular dynamics determination of competitive O 2 vs. N 2 adsorption at open metal sites of M 2 (dobdc)

The separation of oxygen from nitrogen using metal–organic frameworks (MOFs) is of great interest for potential pressure-swing adsorption processes for the generation of purified O 2 on industrial scales. This study uses ab initio molecular dynamics (AIMD) simulations to examine for the first time the pure-gas and competitive gas adsorption of O 2 and N 2 in the M 2(dobdc) (M = Cr, Mn, Fe) MOF series with coordinatively unsaturated metal centers. Effects of metal, temperature, and gas composition are explored. Lastly, this unique application of AIMD allows us to study in detail the adsorption/desorption processes and to visualize the process of multiple guests competitively binding to coordinatively unsaturated metal sites of a MOF.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Report Number(s):
SAND2016-9211J
Journal ID: ISSN 1463-9076; PPCPFQ; 649558
Grant/Contract Number:
AC04-94AL85000
Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 18; Journal Issue: 16; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1335666

Parkes, Marie V., Greathouse, Jeffery A., Hart, David B., Sava Gallis, Dorina F., and Nenoff, Tina M.. Ab initio molecular dynamics determination of competitive O2 vs. N2 adsorption at open metal sites of M2 (dobdc). United States: N. p., Web. doi:10.1039/c6cp00768f.
Parkes, Marie V., Greathouse, Jeffery A., Hart, David B., Sava Gallis, Dorina F., & Nenoff, Tina M.. Ab initio molecular dynamics determination of competitive O2 vs. N2 adsorption at open metal sites of M2 (dobdc). United States. doi:10.1039/c6cp00768f.
Parkes, Marie V., Greathouse, Jeffery A., Hart, David B., Sava Gallis, Dorina F., and Nenoff, Tina M.. 2016. "Ab initio molecular dynamics determination of competitive O2 vs. N2 adsorption at open metal sites of M2 (dobdc)". United States. doi:10.1039/c6cp00768f. https://www.osti.gov/servlets/purl/1335666.
@article{osti_1335666,
title = {Ab initio molecular dynamics determination of competitive O2 vs. N2 adsorption at open metal sites of M2 (dobdc)},
author = {Parkes, Marie V. and Greathouse, Jeffery A. and Hart, David B. and Sava Gallis, Dorina F. and Nenoff, Tina M.},
abstractNote = {The separation of oxygen from nitrogen using metal–organic frameworks (MOFs) is of great interest for potential pressure-swing adsorption processes for the generation of purified O2 on industrial scales. This study uses ab initio molecular dynamics (AIMD) simulations to examine for the first time the pure-gas and competitive gas adsorption of O2 and N2 in the M2(dobdc) (M = Cr, Mn, Fe) MOF series with coordinatively unsaturated metal centers. Effects of metal, temperature, and gas composition are explored. Lastly, this unique application of AIMD allows us to study in detail the adsorption/desorption processes and to visualize the process of multiple guests competitively binding to coordinatively unsaturated metal sites of a MOF.},
doi = {10.1039/c6cp00768f},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 16,
volume = 18,
place = {United States},
year = {2016},
month = {4}
}

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