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Energetics and dynamics of H$_2$ adsorbed in a nanoporous material at low temperature

Authors
  • Kong, Lingzhu
  • Román-Pérez, Guillermo
  • Soler, José M.
  • Langreth, David C.
Type
Preprint
Publication Date
Jul 07, 2009
Submission Date
Jul 02, 2009
Identifiers
DOI: 10.1103/PhysRevLett.103.096103
Source
arXiv
License
Yellow
External links

Abstract

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.

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