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A thermodynamic assessment of the decomposition and rehydrogenation of o1-Ba(BH4)2 based on DFT calculations and
Konrad Burkmann1, Markus Mehlhorn1,2, Angus Demmer1
1Insitut für Physikalische Chemie, TU Bergakademie Freiberg, Lessingstraße 45, 09599 Freiberg, Germany. Florian.Mertens@chemie.tu-freiberg.de.
Abstract:
In this study, an estimate is given for the enthalpy of formation at 298.15 K for the room temperature phase of barium boranate, o1-Ba(BH4)2, based on correlations between well known enthalpies of formation of boranates and the corresponding values of the respective metal perchlorates and bromides as well as the Pauling electronegativity. A new procedure for estimating the absolute entropy at 298.15 K using metal bromides is presented as well. To evaluate this method, the absolute entropy value at 298.15 K was calculated from the Gibbs free energy function of o1-Ba(BH4)2. The Gibbs free energy function and corresponding heat capacity values between 5 K and 700 K were calculated applying density functional theory (DFT) and statistical thermodynamics using the quasi-harmonic approach. Furthermore, several thermodynamic calculations regarding possible synthesis reactions and decomposition routes of o1-Ba(BH4)2 are discussed.
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