Journal article
Trends in hydride formation energies for magnesium-3d transition metal alloys
We use density functional theory to investigate the hydride formation in magnesium-3d transition metal (TM) alloys of potential interest as hydrogen storage media. We use a body-centered tetragonal unit cell as a tentative model of the MgTM alloys and a Perovskite structure for the MgTMH3 hydrides. We find large variations in the hydride heat of formation from one alloy to the next, which correlate with the characteristics of the transition metal d-band.
Language: | English |
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Year: | 2005 |
Pages: | 1-7 |
ISSN: | 18734669 and 09258388 |
Types: | Journal article |
DOI: | 10.1016/j.jallcom.2004.03.143 |
ORCIDs: | Vegge, T. |