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Estimation of Thermodynamic Properties of Metal Hydroborates

Published inChemistrySelect, vol. 4, no. 31, p. 8989-8992
Publication date2019
Abstract

Metal hydroborates from M(BH4)n to Mx(B12H12)y currently attract a strong interest for potential applications in the field of hydrogen storage and more recently as solid ionic conductors. While thermodynamic data for the alkali borohydrides (MBH4) are well known, experimental data for other compounds are cruelly lacking. Using a combination of theoretical (DFT) and experimental data, we calculate the lattice enthalpy for a series of borohydrides. The comparison with literature data show that these lattice enthalpies are very similar to those of the corresponding metal bromides. This similarity is at the origin of a good correlation between the formation enthalpy of bromides and borohydrides which is then used to estimate the previously unknown formation enthalpy of MII(BH4)2 (MII= divalent cation) and Ln(BH4)3 (Ln=lanthanide). The Gibbs free energy of formation of M2(B12H12) (M=alkali metal) is also estimated.

Keywords
  • Formation Enthalpy
  • Hydrogen Storage
  • Ionic
  • Conduction
  • Lattice enthalpy
Citation (ISO format)
HAGEMANN, Hans-Rudolf. Estimation of Thermodynamic Properties of Metal Hydroborates. In: ChemistrySelect, 2019, vol. 4, n° 31, p. 8989–8992. doi: 10.1002/slct.201901776
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Identifiers
ISSN of the journal2365-6549
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