Hydrogen Desorption from Mg Hydride: An Ab Initio Study
AbstractHydrogen 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. View Full-Text
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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.Chicago/Turabian Style
Giusepponi, Simone; Celino, Massimo. 2012. "Hydrogen Desorption from Mg Hydride: An Ab Initio Study." Crystals 2, no. 3: 845-860.