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

van Setten, Michiel;Wijs, Gilles A. de;Fichtner, Maximilian;Brocks, Geert
(2008) Chemistry of Materials — Vol. 20, n° 15, p. 4952-4956 (2008)

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Authors
  • van Setten, MichielUCLouvain
    Author
  • Wijs, Gilles A. de
    Author
  • Fichtner, Maximilian
    Author
  • Brocks, Geert
    Author
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 R-Mg(BH4)2 at the level of density functional theory. We optimize the complex structure of R-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 R-Mg(BH4)2 f 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.
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van Setten, M., Wijs, G. A. d., Fichtner, M., & Brocks, G. (2008). A Density Functional Study of α-Mg(BH4)2. Chemistry of Materials, 20(15), 4952-4956. https://doi.org/10.1021/cm800358k (Original work published 2008)