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Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials

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(Nd(1.5)Mg(0.5))Ni7-based compounds: structural and hydrogen storage properties.

Qingan Zhang¹, Bin Zhao, Miaohui Fang

¹School of Materials Science and Engineering, Anhui University of Technology, Maanshan 243002, China. zhang03jp@yahoo.com.cn

Inorganic Chemistry

|February 24, 2012

Summary

This study investigates Nd(1.5)Mg(0.5))Ni(7) alloys, revealing Mg substitution in AB(2) subunits strengthens bonds. Structural stability and hydrogen storage properties depend on atomic radii and exhibit linear relationships with subunit volume.

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Area of Science:

Materials Science
Solid State Chemistry
Hydrogen Storage Technologies

Background:

A(2)B(7)-type alloys are crucial for hydrogen storage.
Understanding structural influences on hydrogen storage is vital.
Neodymium-Magnesium-Nickel alloys offer potential for advanced applications.

Purpose of the Study:

Investigate structural and hydrogen storage properties of (Nd(1.5)Mg(0.5))Ni(7) alloys.
Determine the influence of Mg substitution on alloy structures (2H and 3R).
Analyze the relationship between alloy structure, atomic radii, and hydrogen absorption/desorption characteristics.

Main Methods:

Synthesis and characterization of (Nd(1.5)Mg(0.5))Ni(7) alloys.
Analysis of crystal structures (2H and 3R) and atomic site occupancy.
Measurement of hydrogen absorption and desorption equilibrium pressures.
Calculation of hydriding enthalpy and its dependence on elemental substitution.

Main Results:

Mg atoms preferentially occupy Nd sites in AB(2) subunits, strengthening ionic bonds.
The 2H structure is stabilized by larger atomic radii, while the 3R structure favors smaller radii.
Equilibrium hydrogen pressures for 2H and 3R phases are similar and linearly correlated with average subunit volume.
Hydriding enthalpy is -29.4 kJ/mol H(2), becoming more negative with La, Co, or Cu substitution and less negative with Y substitution.

Conclusions:

The coexistence of 2H and 3R structures in (Nd(1.5)Mg(0.5))Ni(7) alloys impacts hydrogen storage properties.
Atomic radii and subunit volume are key factors controlling structural stability and hydrogen equilibrium pressures.
Controlled elemental substitution offers a pathway to tune the hydriding enthalpy for optimized hydrogen storage performance.