van Setten, Michiel
[UCL]
Wijs, Gilles A. de
Fichtner, Maximilian
Brocks, Geert
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.
Bibliographic reference |
van Setten, Michiel ; Wijs, Gilles A. de ; Fichtner, Maximilian ; Brocks, Geert. A Density Functional Study of α-Mg(BH4)2. In: Chemistry of Materials, Vol. 20, no.15, p. 4952-4956 (2008) |
Permanent URL |
http://hdl.handle.net/2078.1/181055 |