Modeling adsorption in metal-organic frameworks with open metal sites: propane/propylene separations

Langmuir : the ACS Journal of Surfaces and Colloids
Michael FischerMiguel Jorge

Abstract

We present a new approach for modeling adsorption in metal-organic frameworks (MOFs) with unsaturated metal centers and apply it to the challenging propane/propylene separation in copper(II) benzene-1,3,5-tricarboxylate (CuBTC). We obtain information about the specific interactions between olefins and the open metal sites of the MOF using quantum mechanical density functional theory. A proper consideration of all the relevant contributions to the adsorption energy enables us to extract the component that is due to specific attractive interactions between the π-orbitals of the alkene and the coordinatively unsaturated metal. This component is fitted using a combination of a Morse potential and a power law function and is then included into classical grand canonical Monte Carlo simulations of adsorption. Using this modified potential model, together with a standard Lennard-Jones model, we are able to predict the adsorption of not only propane (where no specific interactions are present), but also of propylene (where specific interactions are dominant). Binary adsorption isotherms for this mixture are in reasonable agreement with ideal adsorbed solution theory predictions. We compare our approach with previous attempts to predict ...Continue Reading

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Citations

May 29, 2014·Physical Chemistry Chemical Physics : PCCP·Michael Fischer, Robert G Bell
Jul 15, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·Ambarish R Kulkarni, David S Sholl
Nov 14, 2018·Physical Chemistry Chemical Physics : PCCP·Tim M BeckerThijs J H Vlugt
Dec 19, 2014·ACS Applied Materials & Interfaces·Renjith S PillaiJosé R B Gomes
Jun 12, 2018·The Journal of Physical Chemistry Letters·Christopher CampbellMiguel Jorge
Nov 18, 2015·Journal of Chemical Theory and Computation·Lukáš GrajciarMiroslav Rubeš
Jul 11, 2019·The Journal of Physical Chemistry. a·Michael L McKee

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