| dc.creator |
Tsere, Melkizedeck H |
|
| dc.creator |
Pogrebnaya, Tatiana P |
|
| dc.creator |
Pogrebnoi, Alexander M |
|
| dc.date |
2021-06-17T06:22:32Z |
|
| dc.date |
2021-06-17T06:22:32Z |
|
| dc.date |
2020-12-17 |
|
| dc.date.accessioned |
2022-10-25T09:24:37Z |
|
| dc.date.available |
2022-10-25T09:24:37Z |
|
| dc.identifier |
https://doi.org/10.1007/s00894-020-04601-3 |
|
| dc.identifier |
https://dspace.nm-aist.ac.tz/handle/20.500.12479/1251 |
|
| dc.identifier.uri |
http://hdl.handle.net/123456789/95626 |
|
| dc.description |
This research article published by Springer Nature Switzerland AG., 2020 |
|
| dc.description |
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. |
|
| dc.format |
application/pdf |
|
| dc.language |
en |
|
| dc.publisher |
Springer Nature Switzerland AG. |
|
| dc.subject |
Complex metal hydrides |
|
| dc.subject |
Hydrogen storage |
|
| dc.subject |
Thermodynamic properties |
|
| dc.title |
Gaseous complex hydrides NaMH and NaMH (M = B, Al) as hydrogen storage materials: a quantum chemical study. |
|
| dc.type |
Article |
|