Experimental and Theoretical Characterization of the 3D-Dopants Bias on the H Desorption of Mg Hydrides

Fabrizio Cleri; Massimo Celino; Amelia Montone; Ennio Bonetti; Luca Pasquini

doi:10.4028/www.scientific.net/MSF.555.349

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Experimental and Theoretical Characterization of the 3D-Dopants Bias on the H Desorption of Mg Hydrides
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HomeMaterials Science ForumMaterials Science Forum Vol. 555Experimental and Theoretical Characterization of...

Experimental and Theoretical Characterization of the 3D-Dopants Bias on the H Desorption of Mg Hydrides

Abstract:

Extensive electronic structure calculations, based on the density-functional theory, are used to characterize the equilibrium properties and the behaviour under pressure of MgH2. Moreover, substitutional solid solutions for several 3d metals (Fe, Ni, Ti, Al, Pd, Co, etc.) in MgH2 are characterized by computing both relaxed structures and solution energies. Theoretical results are combined with experimental results on samples synthesized by ball milling. MgH2 was milled with 10 wt.% of 3d metals followed by microstructural characterization and hydrogen desorption behaviour. Good correlation between theoretical solution energies and experimental desorption temperatures reveals a general trend in these systems. A few notable exceptions can be detected, which can be explained in terms of peculiarities in the experimental composite microstructure.

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Periodical:

Materials Science Forum (Volume 555)

Pages:

349-354

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.555.349

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Online since:

September 2007

Authors:

Fabrizio Cleri, Massimo Celino, Amelia Montone, Ennio Bonetti, Luca Pasquini

Keywords:

Density Function Theory (DFT), Heat of Solution, Hydrogen Storage, Magnesium Hydride, Mechanical Alloying (MA)

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