Vacancy mediated desorption of hydrogen from a sodium alanate surface: An ab initio spin-polarized 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: Applied Physics Letters
سال: 2007
ISSN: 0003-6951,1077-3118
DOI: 10.1063/1.2721127