A first-principles study of the electronic structure and stability of Be(BH4)2

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dc.creatorvan Setten, M. J.
dc.creatorde Wijs, G. A.
dc.creatorBrocks, G.
dc.date2007-12-06
dc.date.accessioned2026-07-07T09:31:27Z
dc.date.available2026-07-07T09:31:27Z
dc.descriptionAlanates and boranates are studied intensively because of their potential use as hydrogen storage materials. In this paper we present a first-principles study of the electronic structure and the energetics of beryllium boranate, Be(BH4)2. From total energy calculations we show that - in contrast to the other boranates and alanates - hydrogen desorption directly to the elements is likely, and is at least competitive with desorption to the elemental hydride (BeH2). The formation enthalpy of Be(BH4)2 is only -0.12 eV/H2 (at T=0K). This low value can be rationalized by the participation of all atoms in the covalent bonding, in contrast to the ionic bonding observed in other boranates. From calculations of thermodynamic properties at finite temperature we estimate a decomposition temperature of 162 K at a pressure of 1 bar.
dc.description7 pages, 7 figures
dc.identifierhttps://arxiv.org/abs/0712.0907
dc.identifierhttp://arxiv.org/abs/0712.0907
dc.identifierPhys. Rev. B 77, 165115 (2008)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/158459
dc.subjectMaterials Science
dc.titleA first-principles study of the electronic structure and stability of Be(BH4)2
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