Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2009-07-02
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
5 pagers, 4 figures. added references
Scientific paper
Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying rotational and translational energy levels were calculated, based on the orientation and position dependent potential energy surface at the two binding sites. A consistent picture is obtained between the calculated rotational-translational transitions for different H$_2$ loadings and those measured by inelastic neutron scattering exciting the singlet to triplet (para to ortho) transition in H$_2$. The H$_2$ binding energy after zero point energy correction due to the rotational and translational motions is predicted to be $\sim$100 meV in good agreement with the experimental value of $\sim$90 meV.
Kong Lingzhu
Langreth David C.
Roman-Perez Guillermo
Soler Jose M.
No associations
LandOfFree
Energetics and dynamics of H$_2$ adsorbed in a nanoporous material at low temperature does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Energetics and dynamics of H$_2$ adsorbed in a nanoporous material at low temperature, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Energetics and dynamics of H$_2$ adsorbed in a nanoporous material at low temperature will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-730652