First principles Monte Carlo simulations of unary and binary adsorption: CO2 , N2 , and H2 O in Mg-MOF-74

Chemical Communications : Chem Comm
Evgenii O FetisovJ Ilja Siepmann

Abstract

Dative bonding of adsorbate molecules onto coordinatively-unsaturated metal sites in metal-organic frameworks can lead to unique adsorption selectivities. However, the distortion of the electron density during dative bonding poses a challenge for force-field-based simulations. Here, we report first principles Monte Carlo simulations with the PBE-D3 functional for the adsorption of CO2, N2, and H2O in Mg-MOF-74, and obtain accurate predictions of the unary isotherms without any of the adjustments or fitting often required for systems with strong adsorption sites. Simulations of binary CO2/N2 and H2O/CO2 mixtures yield selectivities of 200 and 160, respectively, and indicate that predictions from ideal adsorbed solution theory need to be viewed with caution.

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Aug 5, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Matthew J McGrathMatthias Krack
Jan 13, 2006·The Journal of Physical Chemistry. a·Matthew J McGrathMatthias Krack
Jan 29, 2009·The Journal of Physical Chemistry. a·Kelly E AndersonDonald G Truhlar
Apr 9, 2009·The Journal of Physical Chemistry. B·Xin S ZhaoSami Karaborni
May 11, 2011·Journal of the American Chemical Society·D Fairen-JimenezT Düren
Sep 25, 2012·Nature Chemistry·Allison L DzubakLaura Gagliardi
Dec 10, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Lennart JoosBerend Smit
Mar 5, 2014·Journal of the American Chemical Society·Hiroyasu FurukawaOmar M Yaghi
Oct 18, 2016·Journal of the American Chemical Society·Arpan KunduJoachim Sauer
Jan 18, 2017·Chemical Reviews·K Vasanth KumarFrancisco Rodríguez-Reinoso
Apr 11, 2017·Chemical Reviews·Jiamei YuPerla B Balbuena
Apr 25, 2017·The Journal of Physical Chemistry. a·Bess VlaisavljevichBerend Smit
Nov 14, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Evgenii O FetisovJ Ilja Siepmann

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Citations

Apr 3, 2020·Chemical Society Reviews·Ülkü Kökçam-DemirChristoph Janiak
May 7, 2021·The Journal of Physical Chemistry. a·Srimukh Prasad Veccham, Martin Head-Gordon
Jul 1, 2020·Journal of Chemical Theory and Computation·Srimukh Prasad Veccham, Martin Head-Gordon
Aug 25, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Arianjel F HernandezT Grant Glover
Jun 3, 2020·The Journal of Physical Chemistry. B·Ryan B Jadrich, Jeffery A Leiding
Aug 31, 2021·Journal of Chemical Theory and Computation·Daria Ruth Galimberti, Joachim Sauer

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Software Mentioned

IAST
QMDFFs
GMMFFs
FPMC

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