Hindered Rotational Energy Barriers of BH4– Tetrahedra in β-Mg(BH4)2 from Quasielastic Neutron Scattering and DFT Calculations-Reference-Cited by-同舟云学术

Hindered Rotational Energy Barriers of BH4– Tetrahedra in β-Mg(BH4)2 from Quasielastic Neutron Scattering and DFT Calculations

Published:2012-01-05 Issue:2 Volume:116 Page:2013-2023
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Blanchard D.¹,Maronsson J. B.¹²,Riktor M. D.³,Kheres J.¹,Sveinbjörnsson D.¹,Gil Bardají E.⁴,Léon A.⁴,Juranyi F.⁵,Wuttke J.⁶,Lefmann K.⁷,Hauback B. C.³,Fichtner M.⁴,Vegge T.¹

Affiliation:

1. Materials Research Division, Risø National Laboratory for Sustainable Energy, Technical University of Denmark, Building 228, P.O. Box 49, DK-4000 Roskilde, Denmark

2. Center for Atomic Scale Materials Design, Technical University of Denmark, DK-2800 Lyngby, Denmark

3. Physics Department, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller, Norway

4. Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), P.O. Box 3640, D-76021 Karlsruhe, Germany

5. Laboratory for Neutron Scattering, ETH Zurich and Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland

6. Forschungszentrum Jülich, JCNS at FRM II, Lichtenbergstrasse 1, 85747 Garching, Germany

7. Nanoscience Center, Niels Bohr Institute, Universitetsparken 5, bygn. D., Dk-2100 København Ø. European Spallation Source, St. Algatan 4, 22100 Lund, Sweden

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/jp208670v

Reference67 articles.

1. Hydrogen storage properties of LiBH4

2. Correlation between thermodynamical stabilities of metal borohydrides and cation electronegativites: First-principles calculations and experiments

3. Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

4. Thermodynamical stability of calcium borohydrideCa(BH4)2

5. Reversible dehydrogenation of magnesium borohydride to magnesium triborane in the solid state under moderate conditions

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