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Energetics and electronic structures have been calculated based on the first-principles plane-wave pseudopotential method for Cu alloying Mg2Ni phases and the corresponding hydrides. These calculations show that the Mg2Ni(II)1-xCux (x = 1/3) phase has the highest structural stability and Cu alloying Mg2Ni hydride benefits the improvement of the dehydrogenating properties of the system, which is also...
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