Gaseous complex hydrides NaMH and NaMH (M = B, Al) as hydrogen storage materials: a quantum chemical study.
| dc.contributor.author | Tsere, Melkizedeck H | |
| dc.contributor.author | Pogrebnaya, Tatiana P | |
| dc.contributor.author | Pogrebnoi, Alexander M | |
| dc.date.accessioned | 2021-06-17T06:22:32Z | |
| dc.date.available | 2021-06-17T06:22:32Z | |
| dc.date.issued | 2020-12-17 | |
| dc.description | SDG 7: Affordable and Clean Energy, SDG 9: Industry, Innovation, and Infrastructure, SDG 13: Climate Action. | en_US |
| dc.description.abstract | 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. | en_US |
| dc.identifier.uri | https://doi.org/10.1007/s00894-020-04601-3 | |
| dc.identifier.uri | https://dspace.nm-aist.ac.tz/handle/20.500.12479/1251 | |
| dc.language.iso | en | en_US |
| dc.publisher | Springer Nature Switzerland AG. | en_US |
| dc.subject | Complex metal hydrides | en_US |
| dc.subject | Hydrogen storage | en_US |
| dc.subject | Thermodynamic properties | en_US |
| dc.title | Gaseous complex hydrides NaMH and NaMH (M = B, Al) as hydrogen storage materials: a quantum chemical study. | en_US |
| dc.type | Article | en_US |