Journal
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
Volume 357, Issue 1-3, Pages 35-42Publisher
ELSEVIER
DOI: 10.1016/j.colsurfa.2009.11.025
Keywords
Metal-organic frameworks; Adsorption; Hydrogen storage; Molecular simulation; Grand-canonical Monte Carlo simulations; Density functional theory calculations
Categories
Funding
- Fonds der Chemischen Industrie (FCI)
- Bundesministerium fur Bildung und Forschung (BMBF) [03X0011C]
- DFG
Ask authors/readers for more resources
The capabilities and limitations of the application of molecular simulation techniques to the adsorption of hydrogen in metal-organic frameworks (MOFs) are explored for selected case studies. Force field based grand-canonical Monte Carlo simulations are employed to investigate the adsorption characteristics of three different isoreticular MOFs, resulting in good agreement with experimental findings. The predictive potential of the method is demonstrated for Zn4O(mip)(3), a novel system which has not yet been fully characterized experimentally. Further calculations for MOFs with unsaturated metal sites reveal a shortcoming of the simulation technique, as the interaction of hydrogen with these sites is not adequately represented by the potential model. Density functional theory calculations are employed to study the metal-dihydrogen interaction in more detail, making use of a non-periodic model system which is representative for many copper-containing MOFs. (C) 2009 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available