Tunable hydrogen storage in magnesium–transition metal compounds: first-principles calculations

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Er, Süleyman and Tiwari, Dhirendra and Wijs, Gilles A. de and Brocks, Geert (2009) Tunable hydrogen storage in magnesium–transition metal compounds: first-principles calculations. Physical Review B: Condensed matter and materials physics, 79 (2). 024105. ISSN 1098-0121

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Abstract:Magnesium dihydride (MgH2) stores 7.7 wt % hydrogen but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM) (=Sc,Ti,V,Cr) aims at improving the thermodynamic and kinetic properties. We study the structure and stability of MgxTM1−xH2 compounds, x=[0–1], by first-principles calculations at the level of density functional theory. We find that the experimentally observed sharp decrease in hydrogenation rates for x0.8 correlates with a phase transition of MgxTM1−xH2 from a fluorite to a rutile phase. The stability of these compounds decreases along the series Sc, Ti, V, and Cr. Varying the TM and the composition x, the formation enthalpy of MgxTM1−xH2 can be tuned over the substantial range of 0–2 eV/f.u. Assuming however that the alloy MgxTM1−x does not decompose upon dehydrogenation, the enthalpy associated with reversible hydrogenation of compounds with a high magnesium content (x=0.75) is close to that of pure Mg.
Item Type:Article
Copyright:© 2009 The American Physical Society
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Science and Technology (TNW)
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Link to this item:http://purl.utwente.nl/publications/68604
Official URL:http://dx.doi.org/10.1103/PhysRevB.79.024105
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Metis ID: 257190