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Browsing by Author "Tsere, Melkizedeck H"

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    Gaseous complex hydrides NaMH and NaMH (M = B, Al) as hydrogen storage materials: a quantum chemical study.
    (Springer Nature Switzerland AG., 2020-12-17) Tsere, Melkizedeck H; Pogrebnaya, Tatiana P; Pogrebnoi, Alexander M
    Metal hydrides are feasible for energy storage applications as they are able to decompose with hydrogen gas release. In this work, gaseous complex sodium hydrides, NaMH and NaMH (M = B or Al), have been investigated using DFT/B3P86 and MP2 methods with 6-311++G(d,p) basis set; the optimized geometry, vibrational spectra and thermodynamic (TD) properties have been determined. Based on TD approach, a stability of the hydrides to different dissociation channels is analysed; the enthalpies of formation ∆H°(0) of gaseous species have been obtained: - 1 ± 17 kJ mol (NaBH), 91 ± 14 kJ mol (NaAlH), - 13 ± 16 kJ mol (NaBH), and 71 ± 16 kJ mol (NaAlH). The complex hydrides are confirmed to produce gaseous products with hydrogen gas release at elevated temperature, whereas heterophase reactions, with NaH and B/Al products in condensed state, are predicted to occur spontaneously at lower temperature. Graphical abstract.
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