Journal
CHEMPHYSCHEM
Volume 10, Issue 15, Pages 2647-2657Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200900459
Keywords
adsorption; hydrogen; metal-organic frameworks; microporous materials; molecular modeling
Funding
- Fonds der Chemischen Industrie (FCI)
- Bundesministerium fur Bildung und Forschung (BMBF) [03X0011C]
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Force-field based grand-canonical Monte Carlo simulations are employed to predict the hydrogen adsorption properties of seven structurally different MOFs. The performance of different parameter sets is assessed by comparison with experimental data, and the capabilities and limitations of the methodology are critically discussed, with a particular emphasis on systems with unsaturated metal sites. In addition to adsorption isotherms and isosteric heats of adsorption, the preferred adsorption sites are obtained from a detailed analysis of the calculated hydrogen density fields. Where possible, these positions are compared to the results of neutron diffraction experiments. This study highlights the capabilities of computational methods to identify the structural features which are most favourable for hydrogen adsorption, providing valuable implications for the synthesis of novel MOFs.
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