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First-Principle Calculation for a Novel Hydrogen Storage Material Mg2Ni and its Substitutes

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Abstract:

A novel hydrogen storage material Mg2Ni has been studied by the first-principle methods based on plane-wave pseudopotential theory. The corresponding electronic structure of hydrogen storage materials, Mg2Ni, Mg12Ni5M1 (M = Mn and Cu), and their hydride have also been investigated. The enthalpy of hydrogenation reaction is-65.07kJ/mol (H2), which is in line with the experimental results. The stability of the new hydride alloy increased by substitution with Cu, and a small amount of alternative might be preventing powdering after several cycles. The Mn atom substitutes Ni atom of hydride alloy which would weaken the H-Ni bond, and the temperature of desorption decreased. The results will play an important role in practical application.

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Periodical:

Advanced Materials Research (Volumes 781-784)

Pages:

19-23

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.781-784.19

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Online since:

September 2013

Authors:

Ying Liu, Ling Peng Meng, Shi Jun Zheng, Shao Wen Zhang

Keywords:

Enthalpy of Hydrogenation Reaction, First-Principle, Hydrogen Storage Material, Mg2Ni

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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