Computational approaches to study adsorption in MOFs with unsaturated metal sites

Fischer, Michael and Gomes, Jose R. B. and Jorge, Miguel (2014) Computational approaches to study adsorption in MOFs with unsaturated metal sites. Molecular Simulation, 40 (7-9). pp. 537-556. ISSN 0892-7022

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    Abstract

    Metal-organic frameworks (MOFs) with coordinatively unsaturated sites (CUS) offer interesting possibilities for tuning the affinity of these materials towards certain adsorbates, potentially increasing their selectivity and storage capacity. From a modelling point of view, however, they pose a significant challenge due to the inability of conventional force-fields for dealing with these specific interactions. In this paper, we review recent developments in the application of quantum-mechanical (QM) methods and classical molecular simulations to understand and predict adsorption in MOFs with CUS. We find that hybrid approaches that incorporate QM-based information into classical models are able to provide dramatically improved adsorption predictions relative to conventional force-fields, while yielding a realistic description of the adsorption mechanism in these materials.

    Author(s):Fischer, Michael, Gomes, Jose R. B. and Jorge, Miguel ORCID logoORCID: https://orcid.org/0000-0003-3009-4725
    Item type:Article
    ID code:47884
    Keywords:Monte Carlo simulation, density functional theory, adsorption, MOFs, open metal sites, multiscale modelling, Chemical engineering, Modelling and Simulation, Materials Science(all), Chemical Engineering(all), Chemistry(all), Information Systems, Condensed Matter Physics
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:07 May 2014 13:07
    Last modified:03 Dec 2019 03:50
    URI:https://strathprints.strath.ac.uk/id/eprint/47884
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