Computational approaches to study adsorption in MOFs with unsaturated metal sites

Michael Fischer, Jose R. B. Gomes, Miguel Jorge

Research output: Contribution to journalArticle

43 Citations (Scopus)

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.
LanguageEnglish
Pages537-556
Number of pages20
JournalMolecular Simulation
Volume40
Issue number7-9
Early online date5 Feb 2014
DOIs
Publication statusPublished - 2014

Fingerprint

Adsorption
Metals
Force Field
field theory (physics)
adsorption
metals
Molecular Simulation
Storage Capacity
Adsorbates
Hybrid Approach
Selectivity
Affine transformation
affinity
Tuning
selectivity
tuning
Predict
Prediction
predictions
Interaction

Keywords

  • Monte Carlo simulation
  • density functional theory
  • adsorption
  • MOFs
  • open metal sites
  • multiscale modelling

Cite this

Fischer, Michael ; Gomes, Jose R. B. ; Jorge, Miguel. / Computational approaches to study adsorption in MOFs with unsaturated metal sites. In: Molecular Simulation. 2014 ; Vol. 40, No. 7-9. pp. 537-556.
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Computational approaches to study adsorption in MOFs with unsaturated metal sites. / Fischer, Michael; Gomes, Jose R. B.; Jorge, Miguel.

In: Molecular Simulation, Vol. 40, No. 7-9, 2014, p. 537-556.

Research output: Contribution to journalArticle

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KW - density functional theory

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KW - open metal sites

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