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Experimental and theoretical characterization of the 3d-dopants bias on the H desorption of Mg hydrides

TitoloExperimental and theoretical characterization of the 3d-dopants bias on the H desorption of Mg hydrides
Tipo di pubblicazioneArticolo su Rivista peer-reviewed
Anno di Pubblicazione2007
AutoriCleri, F., Celino M., Montone Amelia, Bonetti E., and Pasquini L.
RivistaMaterials Science Forum
Volume555
Paginazione349-354
ISBN Number0878494413; 9780878494415
ISSN02555476
Parole chiaveCharacterization, Density functional theory, Desorption, Doping (additives), Heat of solution, Hydrogen storage, Magnesium compounds, Magnesium hydride, Mechanical alloying, Solid solutions, Solution energies
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.

Note

cited By 6; Conference of 8th Conference of the Yugoslav Materials Research Society ; Conference Date: 4 September 2006 Through 8 September 2006; Conference Code:71102

URLhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-38349054534&partnerID=40&md5=530216b739d510d5878f023815629f2d
Citation KeyCleri2007349