Computational approaches to study adsorption in MOFs with unsaturated metal sites |
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Authors: | Michael Fischer José R.B. Gomes |
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Affiliation: | 1. UCL Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK;2. CICECO, Departamento de Química, Universidade de Aveiro, 3810-193 Aveiro, Portugal |
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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. |
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Keywords: | Monte Carlo simulation density functional theory adsorption MOFs open metal sites multiscale modelling |
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