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Crystals 2012, 2(3), 845-860; doi:10.3390/cryst2030845

Hydrogen Desorption from Mg Hydride: An Ab Initio Study

ENEA–Italian National Agency for New Technologies, Energy and Sustainable Economic Development, C.R. Casaccia, via Anguillarese 301, Rome 00123, Italy
Author to whom correspondence should be addressed.
Received: 8 February 2012 / Revised: 19 June 2012 / Accepted: 21 June 2012 / Published: 4 July 2012
(This article belongs to the Special Issue Hydrogen Storage Alloys)
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Hydrogen desorption from hydride matrix is still an open field of research. By means of accurate first-principle molecular dynamics (MD) simulations an Mg–MgH2 interface is selected, studied and characterized. Electronic structure calculations are used to determine the equilibrium properties and the behavior of the surfaces in terms of structural deformations and total energy considerations. Furthermore, extensive ab-initio molecular dynamics simulations are performed at several temperatures to characterize the desorption process at the interface. The numerical model successfully reproduces the experimental desorption temperature for the hydride.
Keywords: hydrogen storage properties; hydrogen storage material; hydrogen diffusion hydrogen storage properties; hydrogen storage material; hydrogen diffusion
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Giusepponi, S.; Celino, M. Hydrogen Desorption from Mg Hydride: An Ab Initio Study. Crystals 2012, 2, 845-860.

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