Computational approaches to study adsorption in MOFs with unsaturated metal sites
authors Fischer, M; Gomes, JRB; Jorge, M
nationality International
journal MOLECULAR SIMULATION
author keywords Monte Carlo simulation; density functional theory; adsorption; MOFs; open metal sites; multiscale modelling
keywords COVALENT ORGANIC FRAMEWORKS; HYDROGEN STORAGE MATERIALS; ZEOLITIC IMIDAZOLATE FRAMEWORKS; MOLECULAR SIMULATION; AB-INITIO; GAS-ADSORPTION; CO2 ADSORPTION; COORDINATION SITES; ACETYLENE STORAGE; METHANE STORAGE
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.
publisher TAYLOR & FRANCIS LTD
issn 0892-7022
year published 2014
volume 40
issue 07-Sep
beginning page 537
ending page 556
digital object identifier (doi) 10.1080/08927022.2013.829228
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000330685300003
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journal impact factor 1.449
5 year journal impact factor 1.396
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