Effect of metal in M3(btc)2 and M2(dobdc) MOFs for O2/N2 separations: A combined density functional theory and experimental study

Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.; Nenoff, Tina M.

doi:10.1021/jp511789g

Title: Effect of metal in M₃(btc)₂ and M₂(dobdc) MOFs for O₂/N₂ separations: A combined density functional theory and experimental study

Journal Article · Mon Mar 02 00:00:00 EST 2015 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/jp511789g· OSTI ID:1184990

Parkes, Marie V. ^[1]; Sava Gallis, Dorina F. ^[1]; Greathouse, Jeffery A. ^[1]; Nenoff, Tina M. ^[1]

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

Computational screening of metal-organic framework (MOF) materials for selective oxygen adsorption from air could lead to new sorbents for the oxyfuel combustion process feedstock streams. A comprehensive study on the effect of MOF metal chemistry on gas binding energies in two common but structurally disparate metal-organic frameworks has been undertaken. Dispersion-corrected density functional theory methods were used to calculate the oxygen and nitrogen binding energies with each of fourteen metals, respectively, substituted into two MOF series, M₂(dobdc) and M₃(btc)₂. The accuracy of DFT methods was validated by comparing trends in binding energy with experimental gas sorption measurements. A periodic trend in oxygen binding energies was found, with greater oxygen binding energies for early transition-metal-substituted MOFs compared to late transition metal MOFs; this was independent of MOF structural type. The larger binding energies were associated with oxygen binding in a side-on configuration to the metal, with concomitant lengthening of the O-O bond. In contrast, nitrogen binding energies were similar across the transition metal series, regardless of both MOF structural type and metal identity. Altogether, these findings suggest that early transition metal MOFs are best suited to separating oxygen from nitrogen, and that the MOF structural type is less important than the metal identity.

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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:: 1184990

Report Number(s):: SAND-2014-20069J; 547409

Journal Information:: Journal of Physical Chemistry. C, Vol. 119, Issue 12; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 53 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
metal-organic framework
density functional theory
adsorption
isotherm
oxygen
nitrogen

Title: Effect of metal in M3(btc)2 and M2(dobdc) MOFs for O2/N2 separations: A combined density functional theory and experimental study

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Title: Effect of metal in M₃(btc)₂ and M₂(dobdc) MOFs for O₂/N₂ separations: A combined density functional theory and experimental study