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We report on the quantum chemical study of magnesium(Mg)/magnesium–hydrogen(Mg–H) nanowires with the diameter of ∼1nm. The Mg–H nanowire, which is formed by loading H atoms on the surface of Mg nanowire, exhibits the same hydrogen-storage capacity as that of bulk stoichiometric MgH 2 (7.6wt%) but a significant low desorption enthalpy of 37.55kJ/mol H 2 , which corresponds to an ambient-close...
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