Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics
نویسندگان
چکیده
منابع مشابه
Comparison of metal additives and Boron atom on MgH2 absorbing-desorbing characteristics using calculated NQCCs
Using ab initio calculations, the hydrogen desorption from Magnesium hydride (MgH2) was studied. We presented the calculated nuclear quadrupole coupling constants (NQCCs) of hydrogen atom in various systems of MgH2. The effect of interactions of some metal atoms as well as Boron atom with MgH2 host matrix; (MgH2+M) nanostructures (M=Al, Ti, V, Fe, Ni ...
متن کاملComparison of metal additives and Boron atom on MgH2 absorbing-desorbing characteristics using calculated NQCCs
Using ab initio calculations, the hydrogen desorption from Magnesium hydride (MgH2) was studied. We presented the calculated nuclear quadrupole coupling constants (NQCCs) of hydrogen atom in various systems of MgH2. The effect of interactions of some metal atoms as well as Boron atom with MgH2 host matrix; (MgH2+M) nanostructures (M=Al, Ti, V, Fe, Ni ...
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