First-principles calculations of the crystal structure, electronic structure, and thermodynamic stability ofBe(BH4)2
(2008) Physical review. B, Condensed matter and materials physics — Vol. 77, n° 16, p. 165115 (2008)
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- Alanates and boranates are intensively studied 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 −0.14 eV/H2 at T=0 K . This low value can be rationalized by the participation of all atoms in the covalent bonding, which is in contrast to the ionic bonding observed in other boranates. From calculations of thermodynamic properties at finite tem- perature, we estimate a decomposition temperature of 162 K at a pressure of 1 bar.
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van Setten, M., de Wijs, G. A., & Brocks, G. (2008). First-principles calculations of the crystal structure, electronic structure, and thermodynamic stability ofBe(BH4)2. Physical review. B, Condensed matter and materials physics, 77(16), 165115. https://doi.org/10.1103/PhysRevB.77.165115 (Original work published 2008)