UCL logo

UCL Discovery

UCL home » Library Services » Electronic resources » UCL Discovery

Preferred hydrogen adsorption sites in various MOFs--a comparative computational study.

Fischer, M; Hoffmann, F; Fröba, M; (2009) Preferred hydrogen adsorption sites in various MOFs--a comparative computational study. Chemphyschem , 10 (15) 2647 - 2657. 10.1002/cphc.200900459.

Full text not available from this repository.

Abstract

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.

Type:Article
Title:Preferred hydrogen adsorption sites in various MOFs--a comparative computational study.
Location:Germany
DOI:10.1002/cphc.200900459
Language:English
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

Archive Staff Only: edit this record