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.