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.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.