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