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...

Descripción completa

Detalles Bibliográficos

Publicado en:	Journal of the American Chemical Society Vol. 131; no. 11; pp. 4143 - 4152
Autores principales:	SiIlar, Kaido, Hofmann, Alexander, Sauer, Joachim
Formato:	Artículo
Publicado:	American Chemical Society 3/25/2009
Materias:	Density functionals Dispersion (Chemistry) Atmospheric temperature Adsorption (Chemistry) Hydrogen Energy transfer
Acceso en línea:	Ver este registro en EBSCOhost