Gaseous complex hydrides NaMH and NaMH (M = B, Al) as hydrogen storage materials: a quantum chemical study.

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dc.creatorTsere, Melkizedeck H
dc.creatorPogrebnaya, Tatiana P
dc.creatorPogrebnoi, Alexander M
dc.date2021-06-17T06:22:32Z
dc.date2021-06-17T06:22:32Z
dc.date2020-12-17
dc.date.accessioned2022-10-25T09:24:37Z
dc.date.available2022-10-25T09:24:37Z
dc.descriptionThis research article published by Springer Nature Switzerland AG., 2020
dc.descriptionMetal 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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dc.identifierhttps://doi.org/10.1007/s00894-020-04601-3
dc.identifierhttps://dspace.nm-aist.ac.tz/handle/20.500.12479/1251
dc.identifier.urihttp://hdl.handle.net/123456789/95626
dc.languageen
dc.publisherSpringer Nature Switzerland AG.
dc.subjectComplex metal hydrides
dc.subjectHydrogen storage
dc.subjectThermodynamic properties
dc.titleGaseous complex hydrides NaMH and NaMH (M = B, Al) as hydrogen storage materials: a quantum chemical study.
dc.typeArticle

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