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Functionalized Boranes for Hydrogen Storage
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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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
Materials Engineering
URN: urn:nbn:se:kth:diva-90649DOI: 10.1002/cphc.201100585ISI: 000298913500039ScopusID: 2-s2.0-84855733535OAI: diva2:509931
Swedish Research Council
QC 20120313Available from: 2012-03-14 Created: 2012-02-27 Last updated: 2012-03-14Bibliographically approved

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Ahuja, Rajeev
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