Abstract
Both Mg and Mg2Ni are promising electrode materials in conversion-type secondary batteries. Earlier studies have shown their single-phase prospects in electro-devices, while in this work, we have quantitatively reported the electronic properties of their dual-phase materials, that is, Mg–Mg2Ni alloys, and analyzed the underlying reasons behind the property changes of materials. The hypoeutectic Mg–Mg2Ni alloys are found to be evidently more conductive than the hypereutectic Mg–Mg2Ni system. The density functional theory (DFT) calculations give the intrinsic origin of electronic structures of both Mg2Ni and Mg. The morphology of quasi-nanoscale eutectics is another factor that can affect the electronic properties of the investigated alloy system; that is, the electrical property change of the investigated alloys system is due to a combination of the intrinsic property difference between the two constituting phases and the change of eutectic microstructures that affect electron scattering. In addition, regarding the Mg–Mg2Ni alloy design for device applications, the electronic property and mechanical aspect should be well balanced.
Highlights
In the context of limited fossil-fuel reserves and their induced environmental pollution problems, green or renewable energy research has been a focus point all over the world
Because the electronic conductivity of LiH phase is poor, the Mg- or Mg2 Ni-phase would play an important role as an electrode conductor in their respective battery systems. This inspires one idea/question, that is, what will their electronic properties be if we combine the Mg- and Mg2 Ni-phase in the form of alloy? In order to find the answer, in this work we have fabricated several Mg–Mg2 Ni alloys with different compositions and aimed to unveil the relationship between the electronic properties and structures of the alloy system by means of experiments and density functional theory (DFT) calculations
The atomic and electronic calculated the electronic structures of both Mg and Mg2Ni using DFT
Summary
In the context of limited fossil-fuel reserves and their induced environmental pollution problems, green or renewable energy research has been a focus point all over the world. Metals 2017, 7, 489 in related studies and have shown good electrochemical properties for battery conversion anode applications. Their conversion mechanism can be represented by the following reactions, respectively: Mg + 2LiH = MgH2 + 2Li+ + 2e−. Because the electronic conductivity of LiH phase is poor, the Mg- or Mg2 Ni-phase would play an important role as an electrode conductor in their respective battery systems. This inspires one idea/question, that is, what will their electronic properties be if we combine the Mg- and Mg2 Ni-phase in the form of alloy? This work is proposed to supply first-hand data on basic electronic properties of the Mg–Mg2 Ni alloy system and help to guide the choice of proper Mg–Mg2 Ni dual-phase material for secondary battery or other device applications
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