A Density Functional Study of α-Mg(BH4)2

Setten van, Michiel J. and Wijs de, Gilles A. and Fichtner, Maximilian and Brocks, Geert (2008) A Density Functional Study of α-Mg(BH4)2. Chemistry of Materials, 20 (15). pp. 4952-4956. ISSN 0897-4756

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Abstract:	Boranates (tetrahydroborates) are studied intensively because of their potential use as hydrogen storage materials. In this Article, we present a first-principles study of α-Mg(BH4)2 at the level of density functional theory. We optimize the complex structure of α-Mg(BH4)2, starting from the experimental crystal structures with 30 formula units per unit cell. From total energy calculations, incorporating vibrational contributions at finite temperature, we show that the hydrogen desorption reaction α-Mg(BH4)2 → MgB2 + 4H2 has a reaction enthalpy of 38 kJ/mol H2 at room temperature. This makes Mg(BH4)2 an interesting candidate as a hydrogen storage material.
Item Type:	Article
Copyright:	© 2008 American Chemical Society
Faculty:	Science and Technology (TNW)
Research Group:	Computational Materials Science (CMS)
Link to this item:	http://purl.utwente.nl/publications/75815
Official URL:	http://dx.doi.org/10.1021/cm800358k
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Metis ID: 252815