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A candidate for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases
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10.1063/1.2042632
/content/aip/journal/apl/87/11/10.1063/1.2042632
http://aip.metastore.ingenta.com/content/aip/journal/apl/87/11/10.1063/1.2042632

Figures

Image of FIG. 1.
FIG. 1.

Simulated XRDs from and at the wavelengths and , respectively: (a) and (b) . Diffraction angles are values.

Image of FIG. 2.
FIG. 2.

(Color online) Intermediate structures involved in dehydriding of . (a) , (b) the transition state connecting to LiBH, and (c) LiBH. Li and B atoms are shown in dark gray and green, respectively, while H atoms except desorbing H atoms in blue are shown in white. Energies (eV) per formula unit are not to scale, where the barrier in parenthesis is determined from their ionized structures.

Tables

Generic image for table
Table I.

Atomistic details and energies per formula unit for the lowest-energy structures of , , , LiBH, and LiB from this work.

Generic image for table
Table II.

Summary of reaction energies and barriers per formula unit from this work.

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/content/aip/journal/apl/87/11/10.1063/1.2042632
2005-09-06
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases
http://aip.metastore.ingenta.com/content/aip/journal/apl/87/11/10.1063/1.2042632
10.1063/1.2042632
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