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Preferred Hydrogen Adsorption Sites in Various MOFs—A Comparative Computational Study
Author(s) -
Fischer Michael,
Hoffmann Frank,
Fröba Michael
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900459
Subject(s) - adsorption , neutron diffraction , hydrogen storage , hydrogen , monte carlo method , grand canonical ensemble , force field (fiction) , chemistry , metal organic framework , hydrogen bond , computational chemistry , materials science , molecule , thermodynamics , computer science , crystallography , physics , crystal structure , organic chemistry , mathematics , statistics , artificial intelligence
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.