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Ab Initio Study of Hydrogen Adsorption in MOF-5.

Metal-organic frameworks (MOFs) are promising adsorbents for hydrogen storage. Density functional theory and second-order MølIer-Plesset perturbation theory (MP2) are used to calculate the interaction energies between H2 and individual structural elements of the MOF-5 framework. The strongest intera...

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Published in:Journal of the American Chemical Society Vol. 131; no. 11; pp. 4143 - 4152
Main Authors: SiIlar, Kaido, Hofmann, Alexander, Sauer, Joachim
Format: Article
Published: American Chemical Society 3/25/2009
Subjects:
Density functionals
Dispersion (Chemistry)
Atmospheric temperature
Adsorption (Chemistry)
Hydrogen
Energy transfer
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