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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; in revised form: 19 June 2012 / Accepted: 21 June 2012 / Published: 4 July 2012
Abstract: 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
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Giusepponi, S.; Celino, M. Hydrogen Desorption from Mg Hydride: An Ab Initio Study. Crystals 2012, 2, 845-860.
Giusepponi S, Celino M. Hydrogen Desorption from Mg Hydride: An Ab Initio Study. Crystals. 2012; 2(3):845-860.
Giusepponi, Simone; Celino, Massimo. 2012. "Hydrogen Desorption from Mg Hydride: An Ab Initio Study." Crystals 2, no. 3: 845-860.