Computational approaches to study adsorption in MOFs with unsaturated metal sites

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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 1029-0435 (https://doi.org/10.1080/08927022.2013.829228)

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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.

ORCID iDs

Fischer, Michael, Gomes, Jose R. B. and Jorge, Miguel ORCID logoORCID: https://orcid.org/0000-0003-3009-4725;
CORE (COnnecting REpositories)