Enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of H- anions
First-principles calculations were employed to investigate hypothetical complex hydrides (M,M')4FeH8 (M = Na, Li; M'=Mg, Zn, Y, Al). Besides complex anion [FeH6]4-, these materials contain two H- anions, which raise the total anionic charge state from tetravalent to hexavalent, and thereby...
| Main Authors: | , , , |
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| Format: | Journal Article |
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American Institute of Physics Inc.
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/43760 |
| _version_ | 1848756798682562560 |
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| author | Takagi, S. Humphries, Terry Miwa, K. Orimo, S. |
| author_facet | Takagi, S. Humphries, Terry Miwa, K. Orimo, S. |
| author_sort | Takagi, S. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | First-principles calculations were employed to investigate hypothetical complex hydrides (M,M')4FeH8 (M = Na, Li; M'=Mg, Zn, Y, Al). Besides complex anion [FeH6]4-, these materials contain two H- anions, which raise the total anionic charge state from tetravalent to hexavalent, and thereby significantly increasing the number of combinations of countercations. We have determined that similar to complex hydrides (M,M')2FeH6 containing only [FeH6]4-, the thermodynamic stability is tuned by the average cation electronegativity. Thus, the chemical flexibility provided by incorporating H- enhances the tunability of thermodynamic stability, which will be beneficial in obtaining optimal stability for hydrogen storage materials. |
| first_indexed | 2025-11-14T09:17:56Z |
| format | Journal Article |
| id | curtin-20.500.11937-43760 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:17:56Z |
| publishDate | 2014 |
| publisher | American Institute of Physics Inc. |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-437602017-09-13T13:41:45Z Enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of H- anions Takagi, S. Humphries, Terry Miwa, K. Orimo, S. First-principles calculations were employed to investigate hypothetical complex hydrides (M,M')4FeH8 (M = Na, Li; M'=Mg, Zn, Y, Al). Besides complex anion [FeH6]4-, these materials contain two H- anions, which raise the total anionic charge state from tetravalent to hexavalent, and thereby significantly increasing the number of combinations of countercations. We have determined that similar to complex hydrides (M,M')2FeH6 containing only [FeH6]4-, the thermodynamic stability is tuned by the average cation electronegativity. Thus, the chemical flexibility provided by incorporating H- enhances the tunability of thermodynamic stability, which will be beneficial in obtaining optimal stability for hydrogen storage materials. 2014 Journal Article http://hdl.handle.net/20.500.11937/43760 10.1063/1.4878775 American Institute of Physics Inc. fulltext |
| spellingShingle | Takagi, S. Humphries, Terry Miwa, K. Orimo, S. Enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of H- anions |
| title | Enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of H- anions |
| title_full | Enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of H- anions |
| title_fullStr | Enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of H- anions |
| title_full_unstemmed | Enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of H- anions |
| title_short | Enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of H- anions |
| title_sort | enhanced tunability of thermodynamic stability of complex hydrides by the incorporation of h- anions |
| url | http://hdl.handle.net/20.500.11937/43760 |