Abstract
The adsorption of H2 inside a 2D-(two-dimensional) graphene-like model of the Cu[Fe(CN)5NO] nitroprusside and its anhydrous tetragonal phase has been analyzed using density functional theory. The H2–host interactions, geometries, and electronic properties have been studied from first principle calculations. Although the H2 adsorption energies decrease with the amount of H2 molecules, Natural Bond order analysis shows that the Kubas-type is the most stabilizing interaction. Weak vdW (van der Waals) forces between the hydrogen molecules (H2⋯H2) and the host structure were characterized with the Reduced Density Gradient function. An atom in molecules analysis shows other important molecular interactions such as CN⋯H (H2) and NO⋯H (H2). Excellent agreement between experimental and theoretical IR-spectra was obtained.
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