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Functionalized Boranes for Hydrogen Storage
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2012 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 13, no 1, 300-304 p.Article in journal (Refereed) Published
Abstract [en]

Using density functional theory, the generalized gradient approximation for the exchange-correlation potential and MollerPlesset perturbation theory we study the hydrogen uptake of Li- and Mg-doped boranes. Specifically, we calculate the structures and binding energies of hydrogen molecules sequentially attached to LiB6H7, LiB12H13, Li2B6H6, Li2B12H12, MgB6H6, and MgB12H12. Up to three H2 molecules can be bound quasi-molecularly to each of the metal cations with binding energies per H2 molecule ranging between 0.07 eV and 0.27 eV. The corresponding gravimetric densities lie in the range of 3.49 to 12 wt %, not counting the H atoms bound chemically to the B atoms.

Place, publisher, year, edition, pages
2012. Vol. 13, no 1, 300-304 p.
Keyword [en]
boranes, density functional calculations, desorption energy, doping, hydrogen storage
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-169362DOI: 10.1002/cphc.201100585ISI: 000298913500039OAI: oai:DiVA.org:uu-169362DiVA: diva2:506724
Available from: 2012-02-29 Created: 2012-02-28 Last updated: 2017-12-07Bibliographically approved

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Pathak, BiswarupHussain, TanveerAhuja, Rajeev

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