Phys. Rev. Lett. 103, 096103 (2009) [4 pages]Energetics and Dynamics of H2 Adsorbed in a Nanoporous Material at Low TemperatureReceived 30 June 2009; published 27 August 2009 Molecular hydrogen adsorption in a nanoporous metal-organic framework structure (MOF-74) is studied via van der Waals density-functional calculations. The primary and secondary binding sites for H2 are confirmed. The low-lying rotational and translational energy levels are 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 H2 loadings and those measured by inelastic neutron scattering exciting the singlet to triplet (para to ortho) transition in H2. The H2 binding energy after zero-point energy correction due to the rotational and translational motions is predicted to be ∼100 meV in good agreement with the experimental value of ∼90 meV. © 2009 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.103.096103
DOI:
10.1103/PhysRevLett.103.096103
PACS:
68.43.Bc, 68.43.Fg, 84.60.Ve
See AlsoSee Also: Guillermo Román-Pérez and José M. Soler, Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes, Phys. Rev. Lett. 103, 096102 (2009). |
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