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• W1980857046 abstract "In order to study the improvement mechanism of transition metal elements on Mg-based hydrogen storage alloys, especially for the structures and properties of hydrogen storage alloy Mg 2 Ni, Ti and Zn substituted alloys Mg 2-m M m Ni,Mg 2 Ni 1-n M n (M=Ti and Zn, m, n=0.1667), and their hydrides Mg 2 NiH 4 ,Mg 2-m M m NiH 4 ,Mg 2 Ni 1-n M n H 4 (M=Ti and Zn, m , n=0.125) have been investigated by first-principles. Through analyzing the results of the crystal structure, electron density distribution and density of states, the changes of structures and properties resulting from the adding of transition metal elements Ti and V of intermetallic Mg 2 Ni and its hydride Mg 2 NiH 4 were investigated. The results showed that the addition of transition metal elements can reduce the stability of the Mg 2 Ni system to varying degrees and improve the dehydrogenation dynamics performance. Therefore, it may be considered that the substitution by transition metal elements in Mg-based hydrogen storage alloys is an effective technique to improve the thermodynamic behavior of hydrogenation/dehydrogenation in Mg-based hydrogen storage alloys (HSAs)." @default.
• W1980857046 created "2016-06-24" @default.
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• W1980857046 date "2013-01-01" @default.
• W1980857046 modified "2023-09-22" @default.
• W1980857046 title "First-Principles Studies on the Structures and Properties of Ti- and Zn-Substituted Mg₂Ni Hydrogen Storage Alloys and their Hydrides" @default.
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• W1980857046 doi "https://doi.org/10.4028/www.scientific.net/msf.743-744.44" @default.
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