Ab initio molecular dynamics determination of competitive O2 vs. N2 adsorption at open metal sites of M2 (dobdc)

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

doi:10.1039/c6cp00768f

Title: Ab initio molecular dynamics determination of competitive O₂ vs. N₂ adsorption at open metal sites of M₂ (dobdc)

Journal Article · Mon Apr 04 04:00:00 UTC 2016 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/c6cp00768f · OSTI ID:1335666

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

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

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.

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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:: 1335666

Report Number(s):: SAND2016-9211J; 649558

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 16 Vol. 18; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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