Hydrogen Desorption from Mg Hydride: An Ab Initio Study
نویسندگان
چکیده
منابع مشابه
Hydrogen Desorption from Mg Hydride: An Ab Initio Study
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. Fu...
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ژورنال
عنوان ژورنال: Crystals
سال: 2012
ISSN: 2073-4352
DOI: 10.3390/cryst2030845